CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14886_p0 (12095)

Formula C₄₆H₇₅N₁₃O₁₅

MW 1050.18

InChIKey KCSNGWMKFYVMKF-UOEJNTKCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 149

Number_Heavy_Atoms 74

Number_Rings 1

Number_Bonds 149

Rotat_Bonds 48

Unbranched_Chain 5

Chiral_Centers 10

ONatoms 28

HB_Donor 16

HB_Acceptor 15

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 28

Lipinski_Violations 3

XLogP3 0

XLogP -4.96

logP -0.2208

PSA 463.89

MR 261.316

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -693.45601

PM7_Total_Energy_ev -13518.87539

PM7_Electronic_Energy_ev -168757.0503

PM7_Dipole_Debye 10.72767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 1070.12

PM7_COSMO_Volue_cubic_ang 1308.25

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 9.701

PM7_Global_Hardness_ev 4.8505

PM7_Global_Softness_ev 0.20616431295742707

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.212625

PM7_Electrophilicity_ev 2.309661091640037

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]propanoyl]amino]-6-amino-hexanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)C)C)C(C)O)CCCCN)CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)CNC(=O)C

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C)C)CCC(=O)N)Cc1ccccc1)CO

InChI 1/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/f/h50-59,73H,49H2

InChI_3D 1S/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-/m0/s1

AuxInfo 1/1/N:20,21,22,23,19,1,2,3,28,29,30,31,4,5,32,33,27,25,34,35,24,26,36,37,38,44,46,7,6,41,40,45,39,42,8,9,43,11,10,17,13,14,12,15,16,18,48,49,47,50,51,58,52,54,55,59,53,56,57,73,74,60,61,62,64,63,70,66,67,65,68,69,71,72/E:(7,8)(13,14)(73,74)/F:20,21,22,23,19,1,2,3,28,29,30,31,4,5,32,33,27,25,34,35,24,26,36,37,38,44,46,7,6,41,40,45,39,42,8,9,43,11,10,17,13,14,12,15,16,18,48,49,47,50,51,58,52,54,55,59,53,56,57,73,74,60,61,62,64,63,70,66,67,65,68,69,72,71/E:(7,8)(13,14)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s7;;;;;s6;s8;s9;s25;;;s28;s29;s28;s29;s30;s31;;s10s20;s11s21;s12s24;s13s27;s14s32;s15s36;s16;s17s22;s18s33;s23s43;s8;s34;s35;s7s26;s9s37;s16s38;s13s39;s10s40;s15s41;s12s42;s14s43;s11s44;s17s45;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;s18;s36;s46;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s72;s73;s74;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5,.7604,0;2.5,6.8944,0;5.866,3.2604,0;4,4.7604,0;-5,12.4924,0;-1,4.7604,0;1.5,3.8944,0;-5,7.4924,0;-3.5,5.6264,0;-5.866,9.9924,0;-5.866,14.9924,0;-7.7321,16.4924,0;4.134,1.2604,0;5,5.7604,0;-4,11.4924,0;-4.866,13.9924,0;-7.866,8.9924,0;0,3.7604,0;2.5,5.8944,0;5.866,2.2604,0;2.5,4.8944,0;-6,5.4924,0;-6.7321,18.4924,0;-7,5.4924,0;-6.7321,19.4924,0;-5,5.4924,0;-6.7321,17.4924,0;-8,5.4924,0;-6.7321,20.4924,0;-2.5,4.6264,0;5,4.7604,0;-5,11.4924,0;0,4.7604,0;2.5,3.8944,0;-5,6.4924,0;-2.5,5.6264,0;-5.866,8.9924,0;-5.866,13.9924,0;-6.7321,16.4924,0;-6.866,8.9924,0;3.366,7.3944,0;-9,5.4924,0;-6.7321,21.4924,0;5.866,1.2604,0;5,3.7604,0;-5,10.4924,0;1,4.7604,0;3.5,3.8944,0;-4,6.4924,0;-1.5,5.6264,0;-5.866,7.9924,0;-5.866,12.9924,0;-6.7321,15.4924,0;5,-.2396,0;1.634,7.3944,0;6.732,3.7604,0;3.5,5.6264,0;-4.134,12.9924,0;-1.5,3.8944,0;1,3.0283,0;-4.134,7.9924,0;-4,4.7604,0;-6.7321,10.4924,0;-5,15.4924,0;-8.2321,17.3585,0;-8.2321,15.6264,0;-2.5,3.6264,0;-6.866,7.9924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.384,1.6934,0;3.884,.8274,0;3.701,1.5104,0;5.5,5.7604,0;4.5,5.7604,0;5,6.2604,0;-4,11.9924,0;-4,10.9924,0;-3.5,11.4924,0;-4.866,14.4924,0;-4.866,13.4924,0;-4.366,13.9924,0;-7.866,9.4924,0;-7.866,8.4924,0;-8.366,8.9924,0;.5,3.7604,0;-.5,3.7604,0;2,5.8944,0;3,5.8944,0;5.366,2.2604,0;6.366,2.2604,0;3,4.8944,0;2,4.8944,0;-6,5.9924,0;-6,4.9924,0;-6.2321,18.4924,0;-7.2321,18.4924,0;-7,5.9924,0;-7,4.9924,0;-7.2321,19.4924,0;-6.2321,19.4924,0;-4.5,5.4924,0;-5,4.9924,0;-6.2321,17.4924,0;-7.2321,17.4924,0;-8,5.9924,0;-8,4.9924,0;-7.2321,20.4924,0;-6.2321,20.4924,0;-3,4.6264,0;-2,4.6264,0;5.5,4.7604,0;-5.5,11.4924,0;0,5.2604,0;2.5,3.3944,0;-5.5,6.4924,0;-2.5,6.1264,0;-5.366,8.9924,0;-6.366,13.9924,0;-6.2321,16.4924,0;-6.866,9.4924,0;3.799,7.1444,0;3.366,7.8944,0;-9.25,5.9255,0;-9.25,5.0594,0;-7.1651,21.7424,0;-6.299,21.7424,0;6.299,1.0104,0;4.567,3.5104,0;-4.567,10.2424,0;1.25,5.1934,0;3.75,3.4614,0;-3.75,6.9255,0;-1.25,6.0594,0;-6.299,7.7424,0;-6.299,12.7424,0;-7.1651,15.2424,0;-8.7321,15.6264,0;-2.933,3.3764,0;-7.299,7.7424,0;

Duplicates DB14886_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p0.sdf

Formula	C₄₆H₇₅N₁₃O₁₅
MW	1050.18
InChIKey	KCSNGWMKFYVMKF-UOEJNTKCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	149
Number_Heavy_Atoms	74
Number_Rings	1
Number_Bonds	149
Rotat_Bonds	48
Unbranched_Chain	5
Chiral_Centers	10
ONatoms	28
HB_Donor	16
HB_Acceptor	15
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	28
Lipinski_Violations	3
XLogP3	0
XLogP	-4.96
logP	-0.2208
PSA	463.89
MR	261.316
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-693.45601
PM7_Total_Energy_ev	-13518.87539
PM7_Electronic_Energy_ev	-168757.0503
PM7_Dipole_Debye	10.72767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	1070.12
PM7_COSMO_Volue_cubic_ang	1308.25
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	9.701
PM7_Global_Hardness_ev	4.8505
PM7_Global_Softness_ev	0.20616431295742707
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.212625
PM7_Electrophilicity_ev	2.309661091640037
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]propanoyl]amino]-6-amino-hexanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)C)C)C(C)O)CCCCN)CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)CNC(=O)C
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C)C)CCC(=O)N)Cc1ccccc1)CO
InChI	1/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/f/h50-59,73H,49H2
InChI_3D	1S/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-/m0/s1
AuxInfo	1/1/N:20,21,22,23,19,1,2,3,28,29,30,31,4,5,32,33,27,25,34,35,24,26,36,37,38,44,46,7,6,41,40,45,39,42,8,9,43,11,10,17,13,14,12,15,16,18,48,49,47,50,51,58,52,54,55,59,53,56,57,73,74,60,61,62,64,63,70,66,67,65,68,69,71,72/E:(7,8)(13,14)(73,74)/F:20,21,22,23,19,1,2,3,28,29,30,31,4,5,32,33,27,25,34,35,24,26,36,37,38,44,46,7,6,41,40,45,39,42,8,9,43,11,10,17,13,14,12,15,16,18,48,49,47,50,51,58,52,54,55,59,53,56,57,73,74,60,61,62,64,63,70,66,67,65,68,69,72,71/E:(7,8)(13,14)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s7;;;;;s6;s8;s9;s25;;;s28;s29;s28;s29;s30;s31;;s10s20;s11s21;s12s24;s13s27;s14s32;s15s36;s16;s17s22;s18s33;s23s43;s8;s34;s35;s7s26;s9s37;s16s38;s13s39;s10s40;s15s41;s12s42;s14s43;s11s44;s17s45;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;s18;s36;s46;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s72;s73;s74;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5,.7604,0;2.5,6.8944,0;5.866,3.2604,0;4,4.7604,0;-5,12.4924,0;-1,4.7604,0;1.5,3.8944,0;-5,7.4924,0;-3.5,5.6264,0;-5.866,9.9924,0;-5.866,14.9924,0;-7.7321,16.4924,0;4.134,1.2604,0;5,5.7604,0;-4,11.4924,0;-4.866,13.9924,0;-7.866,8.9924,0;0,3.7604,0;2.5,5.8944,0;5.866,2.2604,0;2.5,4.8944,0;-6,5.4924,0;-6.7321,18.4924,0;-7,5.4924,0;-6.7321,19.4924,0;-5,5.4924,0;-6.7321,17.4924,0;-8,5.4924,0;-6.7321,20.4924,0;-2.5,4.6264,0;5,4.7604,0;-5,11.4924,0;0,4.7604,0;2.5,3.8944,0;-5,6.4924,0;-2.5,5.6264,0;-5.866,8.9924,0;-5.866,13.9924,0;-6.7321,16.4924,0;-6.866,8.9924,0;3.366,7.3944,0;-9,5.4924,0;-6.7321,21.4924,0;5.866,1.2604,0;5,3.7604,0;-5,10.4924,0;1,4.7604,0;3.5,3.8944,0;-4,6.4924,0;-1.5,5.6264,0;-5.866,7.9924,0;-5.866,12.9924,0;-6.7321,15.4924,0;5,-.2396,0;1.634,7.3944,0;6.732,3.7604,0;3.5,5.6264,0;-4.134,12.9924,0;-1.5,3.8944,0;1,3.0283,0;-4.134,7.9924,0;-4,4.7604,0;-6.7321,10.4924,0;-5,15.4924,0;-8.2321,17.3585,0;-8.2321,15.6264,0;-2.5,3.6264,0;-6.866,7.9924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.384,1.6934,0;3.884,.8274,0;3.701,1.5104,0;5.5,5.7604,0;4.5,5.7604,0;5,6.2604,0;-4,11.9924,0;-4,10.9924,0;-3.5,11.4924,0;-4.866,14.4924,0;-4.866,13.4924,0;-4.366,13.9924,0;-7.866,9.4924,0;-7.866,8.4924,0;-8.366,8.9924,0;.5,3.7604,0;-.5,3.7604,0;2,5.8944,0;3,5.8944,0;5.366,2.2604,0;6.366,2.2604,0;3,4.8944,0;2,4.8944,0;-6,5.9924,0;-6,4.9924,0;-6.2321,18.4924,0;-7.2321,18.4924,0;-7,5.9924,0;-7,4.9924,0;-7.2321,19.4924,0;-6.2321,19.4924,0;-4.5,5.4924,0;-5,4.9924,0;-6.2321,17.4924,0;-7.2321,17.4924,0;-8,5.9924,0;-8,4.9924,0;-7.2321,20.4924,0;-6.2321,20.4924,0;-3,4.6264,0;-2,4.6264,0;5.5,4.7604,0;-5.5,11.4924,0;0,5.2604,0;2.5,3.3944,0;-5.5,6.4924,0;-2.5,6.1264,0;-5.366,8.9924,0;-6.366,13.9924,0;-6.2321,16.4924,0;-6.866,9.4924,0;3.799,7.1444,0;3.366,7.8944,0;-9.25,5.9255,0;-9.25,5.0594,0;-7.1651,21.7424,0;-6.299,21.7424,0;6.299,1.0104,0;4.567,3.5104,0;-4.567,10.2424,0;1.25,5.1934,0;3.75,3.4614,0;-3.75,6.9255,0;-1.25,6.0594,0;-6.299,7.7424,0;-6.299,12.7424,0;-7.1651,15.2424,0;-8.7321,15.6264,0;-2.933,3.3764,0;-7.299,7.7424,0;
Duplicates	DB14886_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p0.sdf