CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102438_s0 (2590)

Formula C₂₈H₃₃N₃O₇S₂

MW 587.7

InChIKey BSGLIFPGYIIUAJ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.46

logP 5.071

PSA 167.95

MR 152.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.86359

PM7_Total_Energy_ev -6861.6805

PM7_Electronic_Energy_ev -67985.80322

PM7_Dipole_Debye 12.97707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 538.78

PM7_COSMO_Volue_cubic_ang 695.85

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.551510371318822

OPENEYE_Name 2-[[(1~{R})-3-benzylsulfanyl-1-(hydroxycarbamoyl)propyl]-(4-methoxyphenyl)sulfonyl-amino]-~{N}-[(4-methoxyphenyl)methyl]acetamide

SMILES c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)NCc2ccc(cc2)OC)S(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)NCc1ccc(cc1)OC)CCSCc1ccccc1

InChI 1/C28H33N3O7S2/c1-37-23-10-8-21(9-11-23)18-29-27(32)19-31(40(35,36)25-14-12-24(38-2)13-15-25)26(28(33)30-34)16-17-39-20-22-6-4-3-5-7-22/h3-15,26,34H,16-20H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C28H33N3O7S2/c1-37-23-10-8-21(9-11-23)18-29-27(32)19-31(40(35,36)25-14-12-24(38-2)13-15-25)26(28(33)30-34)16-17-39-20-22-6-4-3-5-7-22/h3-15,26,34H,16-20H2,1-2H3,(H,29,32)(H,30,33)/t26-/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,26,27,23,25,24,14,15,16,17,18,28,19,20,29,30,31,32,33,36,34,35,37,38,39,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(35,36)/F:m/E:m/CRV:40.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;s6d7;d4s5;s8d9;s10d11;s12d13;;;;;s14;s15;s19;;s26;s20s26;s19s23;s20;s25s28;d19;d20;;;s30;s16s21;s17s22;s24s27;s18s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3631,5.9124,0;5.2306,4.4098,0;5.2337,6.4149,0;6.1012,4.9124,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;4.366,4.9123,0;0,2.0104,0;6.1071,5.9175,0;3.0052,10.4835,0;2,8.7425,0;2,5.2783,0;-1,7.0104,0;6.9731,7.4175,0;3.0052,12.2156,0;3.5,4.4123,0;0,3.0104,0;1.5,6.1444,0;0,6.0104,0;0,5.0104,0;0,7.0104,0;3,5.2783,0;-1.5,7.8764,0;1,7.0104,0;1.5,4.4123,0;-1.5,6.1444,0;2.366,7.3764,0;.634,8.3764,0;-2.5,7.8764,0;6.9731,6.4175,0;3.5052,11.3495,0;0,4.0104,0;1.5,7.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9297,6.1617,0;5.2299,3.9098,0;5.2322,6.9149,0;6.5334,4.6611,0;4.0077,9.6196,0;1.7558,10.9198,0;3.2564,8.3161,0;1.0026,9.6174,0;6.4731,7.4175,0;7.4731,7.4175,0;6.9731,7.9175,0;2.5722,11.9656,0;3.4382,12.4656,0;2.7552,12.6486,0;3.067,4.1623,0;3.75,3.9793,0;-.5,3.0104,0;.5,3.0104,0;1.067,5.8944,0;1.933,6.3944,0;-.5,6.0104,0;.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;0,7.5104,0;3.25,5.7114,0;-1.25,8.3094,0;-2.75,8.3094,0;

Duplicates CHEMBL102438_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102438_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102438_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102438_s0.sdf

Formula	C₂₈H₃₃N₃O₇S₂
MW	587.7
InChIKey	BSGLIFPGYIIUAJ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.46
logP	5.071
PSA	167.95
MR	152.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.86359
PM7_Total_Energy_ev	-6861.6805
PM7_Electronic_Energy_ev	-67985.80322
PM7_Dipole_Debye	12.97707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	538.78
PM7_COSMO_Volue_cubic_ang	695.85
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.551510371318822
OPENEYE_Name	2-[[(1~{R})-3-benzylsulfanyl-1-(hydroxycarbamoyl)propyl]-(4-methoxyphenyl)sulfonyl-amino]-~{N}-[(4-methoxyphenyl)methyl]acetamide
SMILES	c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)NCc2ccc(cc2)OC)S(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)NCc1ccc(cc1)OC)CCSCc1ccccc1
InChI	1/C28H33N3O7S2/c1-37-23-10-8-21(9-11-23)18-29-27(32)19-31(40(35,36)25-14-12-24(38-2)13-15-25)26(28(33)30-34)16-17-39-20-22-6-4-3-5-7-22/h3-15,26,34H,16-20H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C28H33N3O7S2/c1-37-23-10-8-21(9-11-23)18-29-27(32)19-31(40(35,36)25-14-12-24(38-2)13-15-25)26(28(33)30-34)16-17-39-20-22-6-4-3-5-7-22/h3-15,26,34H,16-20H2,1-2H3,(H,29,32)(H,30,33)/t26-/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,26,27,23,25,24,14,15,16,17,18,28,19,20,29,30,31,32,33,36,34,35,37,38,39,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(35,36)/F:m/E:m/CRV:40.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;s6d7;d4s5;s8d9;s10d11;s12d13;;;;;s14;s15;s19;;s26;s20s26;s19s23;s20;s25s28;d19;d20;;;s30;s16s21;s17s22;s24s27;s18s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3631,5.9124,0;5.2306,4.4098,0;5.2337,6.4149,0;6.1012,4.9124,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;4.366,4.9123,0;0,2.0104,0;6.1071,5.9175,0;3.0052,10.4835,0;2,8.7425,0;2,5.2783,0;-1,7.0104,0;6.9731,7.4175,0;3.0052,12.2156,0;3.5,4.4123,0;0,3.0104,0;1.5,6.1444,0;0,6.0104,0;0,5.0104,0;0,7.0104,0;3,5.2783,0;-1.5,7.8764,0;1,7.0104,0;1.5,4.4123,0;-1.5,6.1444,0;2.366,7.3764,0;.634,8.3764,0;-2.5,7.8764,0;6.9731,6.4175,0;3.5052,11.3495,0;0,4.0104,0;1.5,7.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9297,6.1617,0;5.2299,3.9098,0;5.2322,6.9149,0;6.5334,4.6611,0;4.0077,9.6196,0;1.7558,10.9198,0;3.2564,8.3161,0;1.0026,9.6174,0;6.4731,7.4175,0;7.4731,7.4175,0;6.9731,7.9175,0;2.5722,11.9656,0;3.4382,12.4656,0;2.7552,12.6486,0;3.067,4.1623,0;3.75,3.9793,0;-.5,3.0104,0;.5,3.0104,0;1.067,5.8944,0;1.933,6.3944,0;-.5,6.0104,0;.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;0,7.5104,0;3.25,5.7114,0;-1.25,8.3094,0;-2.75,8.3094,0;
Duplicates	CHEMBL102438_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102438_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102438_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102438_s0.sdf