CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15251_s0_p7 (12339)

Formula C₂₇H₄₅N₁₀O₆

MW 605.72

InChIKey SDNYTAYICBFYFH-QFHUUWIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.83

logP 3.075

PSA 281.84

MR 161.841

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.3403

PM7_Total_Energy_ev -7552.88389

PM7_Electronic_Energy_ev -84460.35666

PM7_Dipole_Debye 23.80361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.738

PM7_LUMO_Energy_ev -2.881

PM7_COSMO_Area_square_ang 555.54

PM7_COSMO_Volue_cubic_ang 751.45

PM7_Electron_Affinity_ev 2.881

PM7_Ionization_Energy_ev 10.738

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -6.8095

PM7_Electronigativity_ev 6.8095

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 5.901653334606084

OPENEYE_Name (2~{S})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-formyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]carbamoylamino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCCNC(=[NH2+])N)C(C)C)CCCNC(=[NH2+])N

Canonical_SMILES O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCNC(=[NH2])N)CCCNC(=[NH2])N

InChI 1/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/p+1/fC27H45N10O6/h32-37H,28-31H2/q+1

InChI_3D 1S/C27H46N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21,32-33H,6-7,10-14,28-31H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,28,30,29,31,34,35,32,36,37,33,38,40,39,41,43,42/E:(1,2)(4,5)(8,9)(28,29)(30,31)(41,42)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;;s17;s18;s17;s18;s7s19;s8;s9s20;s10s16;s14s15s24;d11;d12;s11;s12;s8s23;s9s24;s11s21;s12s22;s13s25;s13s26;d7;d8;d9;d10;d13;s10;s1;s2;s3;s4;s5;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,12.4745,0;-2.0981,10.1085,0;-1.2321,7.8764,0;1,4.0104,0;2.232,14.6085,0;-5.1962,10.0104,0;-.866,5.5104,0;.134,9.9745,0;.5,8.6085,0;0,3.0104,0;.5,12.6085,0;-3.4641,8.0104,0;-.366,12.1085,0;-2.5981,7.5104,0;1.366,13.1085,0;-4.3301,8.5104,0;-1.2321,11.6085,0;-1.2321,9.6085,0;-1.7321,7.0104,0;0,4.0104,0;-.366,9.1085,0;3.0981,15.1085,0;-4.3301,10.5104,0;1.366,15.1085,0;-6.0622,10.5104,0;-2.0981,11.1085,0;-1.7321,8.7424,0;2.232,13.6085,0;-5.1962,9.0104,0;-.866,6.5104,0;0,5.0104,0;-1.2321,13.3405,0;-2.9641,9.6085,0;-.2321,7.8764,0;1.5,3.1444,0;-1.7321,5.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,12.4745,0;-.299,10.2245,0;.567,9.7245,0;.384,10.4075,0;.75,9.0415,0;.933,8.3585,0;.25,8.1755,0;.5,3.0104,0;-.5,3.0104,0;.25,13.0415,0;.75,12.1755,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-.116,11.6755,0;-.616,12.5415,0;-2.3481,7.9434,0;-2.8481,7.0774,0;1.116,13.5415,0;1.616,12.6755,0;-4.0801,8.9434,0;-4.5801,8.0774,0;-.9821,11.1755,0;-.9821,10.0415,0;-1.9821,6.5774,0;-.5,4.0104,0;-.616,8.6755,0;3.5311,14.8585,0;-4.3301,11.0104,0;1.366,15.6085,0;.933,14.8585,0;-6.0622,11.0104,0;-6.4952,10.2604,0;-2.5311,11.3585,0;-2.2321,8.7424,0;2.6651,13.3585,0;-5.6292,8.7604,0;-.433,6.7604,0;.433,5.2604,0;3.0981,15.6085,0;-3.8971,10.2604,0;

Duplicates DB15251_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p7.sdf

Formula	C₂₇H₄₅N₁₀O₆
MW	605.72
InChIKey	SDNYTAYICBFYFH-QFHUUWIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.83
logP	3.075
PSA	281.84
MR	161.841
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.3403
PM7_Total_Energy_ev	-7552.88389
PM7_Electronic_Energy_ev	-84460.35666
PM7_Dipole_Debye	23.80361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.738
PM7_LUMO_Energy_ev	-2.881
PM7_COSMO_Area_square_ang	555.54
PM7_COSMO_Volue_cubic_ang	751.45
PM7_Electron_Affinity_ev	2.881
PM7_Ionization_Energy_ev	10.738
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-6.8095
PM7_Electronigativity_ev	6.8095
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	5.901653334606084
OPENEYE_Name	(2~{S})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-formyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]carbamoylamino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCCNC(=[NH2+])N)C(C)C)CCCNC(=[NH2+])N
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI	1/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/p+1/fC27H45N10O6/h32-37H,28-31H2/q+1
InChI_3D	1S/C27H46N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21,32-33H,6-7,10-14,28-31H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,17,18,4,5,19,20,21,22,16,7,27,6,23,25,26,24,9,8,10,11,12,13,28,30,29,31,34,35,32,36,37,33,38,40,39,41,43,42/E:(1,2)(4,5)(8,9)(28,29)(30,31)(41,42)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;;s17;s18;s17;s18;s7s19;s8;s9s20;s10s16;s14s15s24;d11;d12;s11;s12;s8s23;s9s24;s11s21;s12s22;s13s25;s13s26;d7;d8;d9;d10;d13;s10;s1;s2;s3;s4;s5;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,12.4745,0;-2.0981,10.1085,0;-1.2321,7.8764,0;1,4.0104,0;2.232,14.6085,0;-5.1962,10.0104,0;-.866,5.5104,0;.134,9.9745,0;.5,8.6085,0;0,3.0104,0;.5,12.6085,0;-3.4641,8.0104,0;-.366,12.1085,0;-2.5981,7.5104,0;1.366,13.1085,0;-4.3301,8.5104,0;-1.2321,11.6085,0;-1.2321,9.6085,0;-1.7321,7.0104,0;0,4.0104,0;-.366,9.1085,0;3.0981,15.1085,0;-4.3301,10.5104,0;1.366,15.1085,0;-6.0622,10.5104,0;-2.0981,11.1085,0;-1.7321,8.7424,0;2.232,13.6085,0;-5.1962,9.0104,0;-.866,6.5104,0;0,5.0104,0;-1.2321,13.3405,0;-2.9641,9.6085,0;-.2321,7.8764,0;1.5,3.1444,0;-1.7321,5.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,12.4745,0;-.299,10.2245,0;.567,9.7245,0;.384,10.4075,0;.75,9.0415,0;.933,8.3585,0;.25,8.1755,0;.5,3.0104,0;-.5,3.0104,0;.25,13.0415,0;.75,12.1755,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-.116,11.6755,0;-.616,12.5415,0;-2.3481,7.9434,0;-2.8481,7.0774,0;1.116,13.5415,0;1.616,12.6755,0;-4.0801,8.9434,0;-4.5801,8.0774,0;-.9821,11.1755,0;-.9821,10.0415,0;-1.9821,6.5774,0;-.5,4.0104,0;-.616,8.6755,0;3.5311,14.8585,0;-4.3301,11.0104,0;1.366,15.6085,0;.933,14.8585,0;-6.0622,11.0104,0;-6.4952,10.2604,0;-2.5311,11.3585,0;-2.2321,8.7424,0;2.6651,13.3585,0;-5.6292,8.7604,0;-.433,6.7604,0;.433,5.2604,0;3.0981,15.6085,0;-3.8971,10.2604,0;
Duplicates	DB15251_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15251_s0_p7.sdf