CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08643_p0 (8264)

Formula C₂₄H₃₁N₃O₄S

MW 457.59

InChIKey QFAWBPLETHINFK-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.3443

PSA 135.33

MR 127.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.03387

PM7_Total_Energy_ev -5283.33813

PM7_Electronic_Energy_ev -48687.51195

PM7_Dipole_Debye 2.20595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 464.15

PM7_COSMO_Volue_cubic_ang 576.76

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.7581448204826366

OPENEYE_Name methyl (2~{S})-3-methyl-2-[[2-[[(2~{R})-2-[(4-phenylphenyl)methylamino]-3-sulfanyl-propanoyl]amino]acetyl]amino]butanoate

SMILES c1ccc(cc1)c2ccc(cc2)CNC(C(=O)NCC(=O)NC(C(=O)OC)C(C)C)CS

Canonical_SMILES SC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C(C)C)NCc1ccc(cc1)c1ccccc1

InChI 1/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/f/h26-27H

InChI_3D 1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,8,9,6,7,19,20,21,24,12,10,11,22,13,23,14,15,27,25,26,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;;s12;s13;;s14s21;s15;s16s17s23;s14s20;s13s23;s19s22;d13;d14;d15;s15s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;2.866,9.2529,0;.366,8.3868,0;4.366,11.1189,0;5.366,9.1189,0;4.366,8.1189,0;5.232,12.6189,0;0,6.0208,0;1.866,9.2529,0;1.366,6.6548,0;.866,7.5208,0;4.366,10.1189,0;4.366,9.1189,0;.866,9.2529,0;3.366,10.1189,0;0,7.0208,0;3.366,8.3868,0;-.634,8.3868,0;3.5,11.6189,0;5.232,11.6189,0;1.866,5.7888,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;5.366,9.6189,0;5.366,8.6189,0;5.866,9.1189,0;4.866,8.1189,0;3.866,8.1189,0;4.366,7.6189,0;5.732,12.6189,0;4.732,12.6189,0;5.232,13.1189,0;.5,6.0208,0;-.5,6.0208,0;1.866,8.7529,0;1.866,9.7529,0;1.799,6.9048,0;.933,6.4048,0;1.299,7.7708,0;4.866,10.1189,0;3.866,9.1189,0;.616,9.6859,0;3.116,10.5519,0;-.433,7.2708,0;2.366,5.7888,0;

Duplicates DB08643_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p0.sdf

Formula	C₂₄H₃₁N₃O₄S
MW	457.59
InChIKey	QFAWBPLETHINFK-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.3443
PSA	135.33
MR	127.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.03387
PM7_Total_Energy_ev	-5283.33813
PM7_Electronic_Energy_ev	-48687.51195
PM7_Dipole_Debye	2.20595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	464.15
PM7_COSMO_Volue_cubic_ang	576.76
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.7581448204826366
OPENEYE_Name	methyl (2~{S})-3-methyl-2-[[2-[[(2~{R})-2-[(4-phenylphenyl)methylamino]-3-sulfanyl-propanoyl]amino]acetyl]amino]butanoate
SMILES	c1ccc(cc1)c2ccc(cc2)CNC(C(=O)NCC(=O)NC(C(=O)OC)C(C)C)CS
Canonical_SMILES	SC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C(C)C)NCc1ccc(cc1)c1ccccc1
InChI	1/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/f/h26-27H
InChI_3D	1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,8,9,6,7,19,20,21,24,12,10,11,22,13,23,14,15,27,25,26,28,29,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;;s12;s13;;s14s21;s15;s16s17s23;s14s20;s13s23;s19s22;d13;d14;d15;s15s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;2.866,9.2529,0;.366,8.3868,0;4.366,11.1189,0;5.366,9.1189,0;4.366,8.1189,0;5.232,12.6189,0;0,6.0208,0;1.866,9.2529,0;1.366,6.6548,0;.866,7.5208,0;4.366,10.1189,0;4.366,9.1189,0;.866,9.2529,0;3.366,10.1189,0;0,7.0208,0;3.366,8.3868,0;-.634,8.3868,0;3.5,11.6189,0;5.232,11.6189,0;1.866,5.7888,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;5.366,9.6189,0;5.366,8.6189,0;5.866,9.1189,0;4.866,8.1189,0;3.866,8.1189,0;4.366,7.6189,0;5.732,12.6189,0;4.732,12.6189,0;5.232,13.1189,0;.5,6.0208,0;-.5,6.0208,0;1.866,8.7529,0;1.866,9.7529,0;1.799,6.9048,0;.933,6.4048,0;1.299,7.7708,0;4.866,10.1189,0;3.866,9.1189,0;.616,9.6859,0;3.116,10.5519,0;-.433,7.2708,0;2.366,5.7888,0;
Duplicates	DB08643_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08643_p0.sdf