CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102785_s0 (2900)

Formula C₂₆H₃₅N₃O₆S₂

MW 549.7

InChIKey PECNGMJVFOGIBW-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 5.1949

PSA 158.72

MR 143.305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.09081

PM7_Total_Energy_ev -6348.53014

PM7_Electronic_Energy_ev -62985.70744

PM7_Dipole_Debye 8.83585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 518.49

PM7_COSMO_Volue_cubic_ang 645.95

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.6113314220183486

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

SMILES c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)NC2CCCCC2)S(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)NC1CCCCC1)CCSCc1ccccc1

InChI 1/C26H35N3O6S2/c1-35-22-12-14-23(15-13-22)37(33,34)29(18-25(30)27-21-10-6-3-7-11-21)24(26(31)28-32)16-17-36-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,21,24,32H,3,6-7,10-11,16-19H2,1H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H35N3O6S2/c1-35-22-12-14-23(15-13-22)37(33,34)29(18-25(30)27-21-10-6-3-7-11-21)24(26(31)28-32)16-17-36-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,21,24,32H,3,6-7,10-11,16-19H2,1H3,(H,27,30)(H,28,31)/t24-/m1/s1

AuxInfo 1/1/N:21,1,15,2,3,16,17,4,5,18,19,6,7,8,9,24,25,23,22,10,20,11,12,26,13,14,27,28,29,30,31,34,32,33,35,36,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s15;s15;s16;s17;s18s19;;s10;s13;;s24;s14s24;s13s20;s14;s23s26;d13;d14;;;s28;s11s21;s22s25;s12s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;0,2.0104,0;3.0052,10.4835,0;2,8.7425,0;2,5.2783,0;-1,7.0104,0;5.7655,3.0789,0;5.5928,4.0639,0;5.0026,2.4324,0;4.6475,4.4059,0;4.0573,2.7743,0;3.875,3.7628,0;3.0052,12.2156,0;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;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;4.0077,9.6196,0;1.7558,10.9198,0;3.2564,8.3161,0;1.0026,9.6174,0;6.0168,2.6466,0;6.2352,3.2504,0;6.0928,4.0639,0;5.6791,4.5564,0;4.7538,1.9987,0;5.3869,2.1125,0;4.8975,4.8389,0;4.2651,4.728,0;3.5573,2.7714,0;3.9724,2.2816,0;3.4058,3.5899,0;2.5722,11.9656,0;3.4382,12.4656,0;2.7552,12.6486,0;-.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 CHEMBL102785_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102785_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102785_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102785_s0.sdf

Formula	C₂₆H₃₅N₃O₆S₂
MW	549.7
InChIKey	PECNGMJVFOGIBW-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	5.1949
PSA	158.72
MR	143.305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.09081
PM7_Total_Energy_ev	-6348.53014
PM7_Electronic_Energy_ev	-62985.70744
PM7_Dipole_Debye	8.83585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	518.49
PM7_COSMO_Volue_cubic_ang	645.95
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.6113314220183486
OPENEYE_Name	2-[[(1~{R})-3-benzylsulfanyl-1-(hydroxycarbamoyl)propyl]-(4-methoxyphenyl)sulfonyl-amino]-~{N}-cyclohexyl-acetamide
SMILES	c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)NC2CCCCC2)S(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)NC1CCCCC1)CCSCc1ccccc1
InChI	1/C26H35N3O6S2/c1-35-22-12-14-23(15-13-22)37(33,34)29(18-25(30)27-21-10-6-3-7-11-21)24(26(31)28-32)16-17-36-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,21,24,32H,3,6-7,10-11,16-19H2,1H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H35N3O6S2/c1-35-22-12-14-23(15-13-22)37(33,34)29(18-25(30)27-21-10-6-3-7-11-21)24(26(31)28-32)16-17-36-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,21,24,32H,3,6-7,10-11,16-19H2,1H3,(H,27,30)(H,28,31)/t24-/m1/s1
AuxInfo	1/1/N:21,1,15,2,3,16,17,4,5,18,19,6,7,8,9,24,25,23,22,10,20,11,12,26,13,14,27,28,29,30,31,34,32,33,35,36,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s15;s15;s16;s17;s18s19;;s10;s13;;s24;s14s24;s13s20;s14;s23s26;d13;d14;;;s28;s11s21;s22s25;s12s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;0,2.0104,0;3.0052,10.4835,0;2,8.7425,0;2,5.2783,0;-1,7.0104,0;5.7655,3.0789,0;5.5928,4.0639,0;5.0026,2.4324,0;4.6475,4.4059,0;4.0573,2.7743,0;3.875,3.7628,0;3.0052,12.2156,0;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;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;4.0077,9.6196,0;1.7558,10.9198,0;3.2564,8.3161,0;1.0026,9.6174,0;6.0168,2.6466,0;6.2352,3.2504,0;6.0928,4.0639,0;5.6791,4.5564,0;4.7538,1.9987,0;5.3869,2.1125,0;4.8975,4.8389,0;4.2651,4.728,0;3.5573,2.7714,0;3.9724,2.2816,0;3.4058,3.5899,0;2.5722,11.9656,0;3.4382,12.4656,0;2.7552,12.6486,0;-.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	CHEMBL102785_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102785_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102785_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102785_s0.sdf