CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16290_p0 (12976)

Formula C₃₅H₅₆N₁₀O₁₅

MW 856.89

InChIKey AKWRNBWMGFUAMF-MQMFFBFQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 60

Number_Rings 1

Number_Bonds 116

Rotat_Bonds 37

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 25

HB_Donor 16

HB_Acceptor 15

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -6.44

logP -3.6111

PSA 437.28

MR 203.37

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -678.63803

PM7_Total_Energy_ev -11351.00724

PM7_Electronic_Energy_ev -134378.46687

PM7_Dipole_Debye 11.03444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 785.04

PM7_COSMO_Volue_cubic_ang 1022.69

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 2.603623454111521

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{R})-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-~{N}-[(1~{S})-2-[[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanediamide

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N)C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C)N)O

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)Cc1ccc(cc1)O)CC(=O)N)[C@H](O)C)[C@H](O)C)[C@H](O)C)NC(=O)[C@H](N)C

InChI 1/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/f/h39-45H,37-38H2

InChI_3D 1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+/m1/s1

AuxInfo 1/1/N:16,17,18,20,19,1,2,3,4,21,22,23,25,32,33,35,34,5,6,26,27,28,7,24,29,31,30,8,9,11,10,12,13,15,14,38,36,37,40,41,42,39,43,44,45,56,57,58,60,59,55,46,47,48,50,49,51,52,54,53/E:(6,7)(8,9)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;s5;s7;;s8;s9s16;s10s21;s11s22;s12s23;s13;s14;s15;s17s24;s18s29;s19s30;s20s31;s7;s8;s25;s10s24;s11s26;s13s27;s9s28;s12s31;s14s29;s15s30;d7;d8;d9;d10;d11;d12;d13;d14;d15;s6;s23;s32;s33;s34;s35;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s55;s56;s57;s58;s59;s60;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.5,-.884,0;-2.2321,-4.616,0;8.366,-8.384,0;0,-3.75,0;1.5,-1.884,0;6.5,-6.884,0;1.634,-3.384,0;3.134,-3.5179,0;5,-5.0179,0;8.366,-10.384,0;-3.4641,-2.75,0;1.634,-6.384,0;6.134,-3.5179,0;4,-7.0179,0;0,-1.75,0;3.5,-1.884,0;8.5,-6.884,0;-1.7321,-3.75,0;8.366,-9.384,0;0,-2.75,0;2.5,-1.884,0;7.5,-6.884,0;1.634,-4.384,0;4.134,-3.5179,0;5,-6.0179,0;-2.5981,-3.25,0;1.634,-5.384,0;5.134,-3.5179,0;5,-7.0179,0;4.366,-.384,0;-3.2321,-4.616,0;9.366,-9.384,0;-.866,-4.25,0;1,-2.75,0;2.5,-2.884,0;7.5,-7.884,0;6,-6.0179,0;2.634,-4.384,0;4.134,-4.5179,0;2.634,-.384,0;-1.7321,-5.4821,0;9.2321,-7.884,0;.866,-4.25,0;1,-1.0179,0;6,-7.75,0;.7679,-2.884,0;2.634,-2.6519,0;5.866,-4.5179,0;0,3.0104,0;9.5,-6.884,0;-2.0981,-2.384,0;.634,-5.384,0;5.134,-2.5179,0;5,-8.0179,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.866,-10.384,0;7.866,-10.384,0;8.366,-10.884,0;-3.7141,-3.183,0;-3.2141,-2.317,0;-3.8971,-2.5,0;2.134,-6.384,0;1.134,-6.384,0;1.634,-6.884,0;6.134,-3.0179,0;6.134,-4.0179,0;6.634,-3.5179,0;4,-7.5179,0;4,-6.5179,0;3.5,-7.0179,0;-.5,-1.75,0;.5,-1.75,0;3.5,-2.384,0;4,-1.884,0;8.5,-6.384,0;8.5,-7.384,0;-1.4821,-3.317,0;7.866,-9.384,0;-.5,-2.75,0;2.5,-1.384,0;7.5,-6.384,0;1.134,-4.384,0;4.134,-3.0179,0;4.5,-6.0179,0;-2.8481,-3.683,0;2.134,-5.384,0;5.134,-4.0179,0;5.5,-7.0179,0;4.799,-.634,0;4.366,.116,0;-3.4821,-4.183,0;-3.4821,-5.049,0;9.616,-8.951,0;9.616,-9.817,0;-.866,-4.75,0;1.25,-3.183,0;2.933,-3.134,0;7.067,-8.134,0;6.25,-5.5849,0;2.884,-4.817,0;3.701,-4.7679,0;-.433,3.2604,0;9.75,-6.451,0;-2.3481,-1.951,0;.384,-5.817,0;5.567,-2.2679,0;4.567,-8.2679,0;

Duplicates DB16290_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p0.sdf

Formula	C₃₅H₅₆N₁₀O₁₅
MW	856.89
InChIKey	AKWRNBWMGFUAMF-MQMFFBFQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	60
Number_Rings	1
Number_Bonds	116
Rotat_Bonds	37
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	25
HB_Donor	16
HB_Acceptor	15
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-6.44
logP	-3.6111
PSA	437.28
MR	203.37
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-678.63803
PM7_Total_Energy_ev	-11351.00724
PM7_Electronic_Energy_ev	-134378.46687
PM7_Dipole_Debye	11.03444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	785.04
PM7_COSMO_Volue_cubic_ang	1022.69
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	2.603623454111521
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{R})-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-~{N}-[(1~{S})-2-[[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanediamide
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N)C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C)N)O
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)Cc1ccc(cc1)O)CC(=O)N)[C@H](O)C)[C@H](O)C)[C@H](O)C)NC(=O)[C@H](N)C
InChI	1/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/f/h39-45H,37-38H2
InChI_3D	1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+/m1/s1
AuxInfo	1/1/N:16,17,18,20,19,1,2,3,4,21,22,23,25,32,33,35,34,5,6,26,27,28,7,24,29,31,30,8,9,11,10,12,13,15,14,38,36,37,40,41,42,39,43,44,45,56,57,58,60,59,55,46,47,48,50,49,51,52,54,53/E:(6,7)(8,9)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;s5;s7;;s8;s9s16;s10s21;s11s22;s12s23;s13;s14;s15;s17s24;s18s29;s19s30;s20s31;s7;s8;s25;s10s24;s11s26;s13s27;s9s28;s12s31;s14s29;s15s30;d7;d8;d9;d10;d11;d12;d13;d14;d15;s6;s23;s32;s33;s34;s35;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s55;s56;s57;s58;s59;s60;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.5,-.884,0;-2.2321,-4.616,0;8.366,-8.384,0;0,-3.75,0;1.5,-1.884,0;6.5,-6.884,0;1.634,-3.384,0;3.134,-3.5179,0;5,-5.0179,0;8.366,-10.384,0;-3.4641,-2.75,0;1.634,-6.384,0;6.134,-3.5179,0;4,-7.0179,0;0,-1.75,0;3.5,-1.884,0;8.5,-6.884,0;-1.7321,-3.75,0;8.366,-9.384,0;0,-2.75,0;2.5,-1.884,0;7.5,-6.884,0;1.634,-4.384,0;4.134,-3.5179,0;5,-6.0179,0;-2.5981,-3.25,0;1.634,-5.384,0;5.134,-3.5179,0;5,-7.0179,0;4.366,-.384,0;-3.2321,-4.616,0;9.366,-9.384,0;-.866,-4.25,0;1,-2.75,0;2.5,-2.884,0;7.5,-7.884,0;6,-6.0179,0;2.634,-4.384,0;4.134,-4.5179,0;2.634,-.384,0;-1.7321,-5.4821,0;9.2321,-7.884,0;.866,-4.25,0;1,-1.0179,0;6,-7.75,0;.7679,-2.884,0;2.634,-2.6519,0;5.866,-4.5179,0;0,3.0104,0;9.5,-6.884,0;-2.0981,-2.384,0;.634,-5.384,0;5.134,-2.5179,0;5,-8.0179,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.866,-10.384,0;7.866,-10.384,0;8.366,-10.884,0;-3.7141,-3.183,0;-3.2141,-2.317,0;-3.8971,-2.5,0;2.134,-6.384,0;1.134,-6.384,0;1.634,-6.884,0;6.134,-3.0179,0;6.134,-4.0179,0;6.634,-3.5179,0;4,-7.5179,0;4,-6.5179,0;3.5,-7.0179,0;-.5,-1.75,0;.5,-1.75,0;3.5,-2.384,0;4,-1.884,0;8.5,-6.384,0;8.5,-7.384,0;-1.4821,-3.317,0;7.866,-9.384,0;-.5,-2.75,0;2.5,-1.384,0;7.5,-6.384,0;1.134,-4.384,0;4.134,-3.0179,0;4.5,-6.0179,0;-2.8481,-3.683,0;2.134,-5.384,0;5.134,-4.0179,0;5.5,-7.0179,0;4.799,-.634,0;4.366,.116,0;-3.4821,-4.183,0;-3.4821,-5.049,0;9.616,-8.951,0;9.616,-9.817,0;-.866,-4.75,0;1.25,-3.183,0;2.933,-3.134,0;7.067,-8.134,0;6.25,-5.5849,0;2.884,-4.817,0;3.701,-4.7679,0;-.433,3.2604,0;9.75,-6.451,0;-2.3481,-1.951,0;.384,-5.817,0;5.567,-2.2679,0;4.567,-8.2679,0;
Duplicates	DB16290_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p0.sdf