CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05961 (5607)

Formula C₃₃H₄₄N₄O₆S

MW 624.79

InChIKey QAHLFXYLXBBCPS-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.56

logP 6.5634

PSA 159.44

MR 171.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.49866

PM7_Total_Energy_ev -7341.20386

PM7_Electronic_Energy_ev -80877.88933

PM7_Dipole_Debye 6.04708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 593.04

PM7_COSMO_Volue_cubic_ang 781.11

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.189858184172014

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[[(5~{S})-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate

SMILES c1ccc(cc1)C(c2ccccc2)C(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c3ccc(cc3)N)NC(=O)OC

Canonical_SMILES COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCC[C@H](N(S(=O)(=O)c1ccc(cc1)N)CC(C)C)CO

InChI 1/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/f/h35-36H

InChI_3D 1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,24,25,7,8,9,10,26,11,12,13,14,27,28,29,32,15,16,17,33,18,30,31,19,20,34,35,36,37,42,38,39,40,41,43,44/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(17,18)(19,20)(25,26)(41,42)/F:m/E:m/CRV:44.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;;;;s24;s24;s25;;;s15s16;s19s30;s21s22s28;s26s29;s17;s19s27;s20s31;s28s33;d19;d20;;;s29;s20s23;s18s37d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s34;s35;s36;s42;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,2.8929,0;-3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,2.8929,0;-2.2577,4.6279,0;4.4745,13.7681,0;5.342,12.2656,0;3.604,13.2655,0;4.4715,11.763,0;0,2.0104,0;-1.75,3.7604,0;5.3391,13.2656,0;3.5981,12.2604,0;1,4.7604,0;2.5,2.8944,0;.634,13.1264,0;-.7321,12.7604,0;4,2.0284,0;1.866,8.2604,0;1.866,7.2604,0;1.866,9.2604,0;1.866,6.2604,0;1,11.7604,0;.866,10.2604,0;0,3.7604,0;1,3.7604,0;.134,12.2604,0;1.866,10.2604,0;6.2052,13.7656,0;1.866,5.2604,0;2,3.7604,0;1.866,11.2604,0;.134,5.2604,0;2,2.0283,0;2.232,12.6264,0;3.232,10.8944,0;-.134,10.2604,0;3.5,2.8944,0;2.732,11.7604,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,2.4602,0;-3.5135,5.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,2.4592,0;-2.009,5.0616,0;4.4753,14.2681,0;5.7754,12.0162,0;3.1717,13.5168,0;4.473,11.263,0;.201,13.3764,0;1.067,12.8764,0;.884,13.5594,0;-.4821,13.1934,0;-.9821,12.3274,0;-1.1651,13.0104,0;4.433,2.2784,0;3.567,1.7784,0;4.25,1.5953,0;2.366,8.2604,0;1.366,8.2604,0;1.366,7.2604,0;2.366,7.2604,0;2.366,9.2604,0;1.366,9.2604,0;1.366,6.2604,0;2.366,6.2604,0;.75,11.3274,0;1.25,12.1934,0;.866,10.7604,0;.866,9.7604,0;0,4.2604,0;1,3.2604,0;-.116,11.8274,0;2.366,10.2604,0;6.2052,14.2656,0;6.6382,13.5156,0;2.299,5.0104,0;2.25,4.1934,0;-.384,10.6934,0;

Duplicates DB05961

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05961.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05961.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05961.sdf

Formula	C₃₃H₄₄N₄O₆S
MW	624.79
InChIKey	QAHLFXYLXBBCPS-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.56
logP	6.5634
PSA	159.44
MR	171.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.49866
PM7_Total_Energy_ev	-7341.20386
PM7_Electronic_Energy_ev	-80877.88933
PM7_Dipole_Debye	6.04708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	593.04
PM7_COSMO_Volue_cubic_ang	781.11
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.189858184172014
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[[(5~{S})-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
SMILES	c1ccc(cc1)C(c2ccccc2)C(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c3ccc(cc3)N)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCC[C@H](N(S(=O)(=O)c1ccc(cc1)N)CC(C)C)CO
InChI	1/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/f/h35-36H
InChI_3D	1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,24,25,7,8,9,10,26,11,12,13,14,27,28,29,32,15,16,17,33,18,30,31,19,20,34,35,36,37,42,38,39,40,41,43,44/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(17,18)(19,20)(25,26)(41,42)/F:m/E:m/CRV:44.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;;;;s24;s24;s25;;;s15s16;s19s30;s21s22s28;s26s29;s17;s19s27;s20s31;s28s33;d19;d20;;;s29;s20s23;s18s37d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s34;s35;s36;s42;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,2.8929,0;-3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,2.8929,0;-2.2577,4.6279,0;4.4745,13.7681,0;5.342,12.2656,0;3.604,13.2655,0;4.4715,11.763,0;0,2.0104,0;-1.75,3.7604,0;5.3391,13.2656,0;3.5981,12.2604,0;1,4.7604,0;2.5,2.8944,0;.634,13.1264,0;-.7321,12.7604,0;4,2.0284,0;1.866,8.2604,0;1.866,7.2604,0;1.866,9.2604,0;1.866,6.2604,0;1,11.7604,0;.866,10.2604,0;0,3.7604,0;1,3.7604,0;.134,12.2604,0;1.866,10.2604,0;6.2052,13.7656,0;1.866,5.2604,0;2,3.7604,0;1.866,11.2604,0;.134,5.2604,0;2,2.0283,0;2.232,12.6264,0;3.232,10.8944,0;-.134,10.2604,0;3.5,2.8944,0;2.732,11.7604,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,2.4602,0;-3.5135,5.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,2.4592,0;-2.009,5.0616,0;4.4753,14.2681,0;5.7754,12.0162,0;3.1717,13.5168,0;4.473,11.263,0;.201,13.3764,0;1.067,12.8764,0;.884,13.5594,0;-.4821,13.1934,0;-.9821,12.3274,0;-1.1651,13.0104,0;4.433,2.2784,0;3.567,1.7784,0;4.25,1.5953,0;2.366,8.2604,0;1.366,8.2604,0;1.366,7.2604,0;2.366,7.2604,0;2.366,9.2604,0;1.366,9.2604,0;1.366,6.2604,0;2.366,6.2604,0;.75,11.3274,0;1.25,12.1934,0;.866,10.7604,0;.866,9.7604,0;0,4.2604,0;1,3.2604,0;-.116,11.8274,0;2.366,10.2604,0;6.2052,14.2656,0;6.6382,13.5156,0;2.299,5.0104,0;2.25,4.1934,0;-.384,10.6934,0;
Duplicates	DB05961
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05961.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05961.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05961.sdf