CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102798_s0 (2913)

Formula C₂₇H₃₁N₃O₆S₂

MW 557.68

InChIKey MAOGHLYYLNCNCI-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 17

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 3.61

logP 5.0624

PSA 158.72

MR 145.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.36144

PM7_Total_Energy_ev -6416.75849

PM7_Electronic_Energy_ev -63462.61817

PM7_Dipole_Debye 11.84333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 502.37

PM7_COSMO_Volue_cubic_ang 661.92

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 2.5426183907310205

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

SMILES c1ccc(cc1)CNC(=O)CN(C(C(=O)NO)CCSCc2ccccc2)S(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)CCSCc1ccccc1)CC(=O)NCc1ccccc1

InChI 1/C27H31N3O6S2/c1-36-23-12-14-24(15-13-23)38(34,35)30(19-26(31)28-18-21-8-4-2-5-9-21)25(27(32)29-33)16-17-37-20-22-10-6-3-7-11-22/h2-15,25,33H,16-20H2,1H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H31N3O6S2/c1-36-23-12-14-24(15-13-23)38(34,35)30(19-26(31)28-18-21-8-4-2-5-9-21)25(27(32)29-33)16-17-37-20-22-10-6-3-7-11-22/h2-15,25,33H,16-20H2,1H3,(H,28,31)(H,29,32)/t25-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,22,24,23,15,16,17,18,27,19,20,28,29,30,31,32,35,33,34,36,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15;s16;s19;;s25;s20s25;s19s22;s20;s24s27;d19;d20;;;s29;s17s21;s23s26;s18s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s35;/rC:;-5.2373,.9392,0;-.8675,.4975,0;.8675,.4975,0;-5.7398,1.8038,0;-4.2372,.9363,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2372,2.6743,0;-3.7346,1.8068,0;2.61,7.5156,0;1.7425,9.0181,0;1.7395,7.013,0;.872,8.5155,0;0,2.0104,0;-4.2321,2.6803,0;2.6071,8.5156,0;.866,7.5104,0;-.866,4.5104,0;-2.5981,7.5104,0;3.4731,10.0156,0;0,3.0104,0;-3.7321,3.5463,0;-.866,5.5104,0;-2.2321,6.1444,0;-2.7321,5.2783,0;-1.7321,7.0104,0;0,4.0104,0;-2.5981,8.5104,0;-.866,6.5104,0;-1.7321,4.0104,0;-3.4641,7.0104,0;.5,6.1444,0;-.5,7.8764,0;-3.4641,9.0104,0;3.4731,9.0156,0;-3.2321,4.4123,0;0,7.0104,0;0,-.5,0;-5.4873,.5062,0;-1.3001,.2469,0;1.3001,.2469,0;-6.2398,1.8031,0;-3.9879,.5029,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4885,3.1066,0;-3.2346,1.8054,0;3.0434,7.2662,0;1.7432,9.5181,0;1.7409,6.513,0;.4397,8.7668,0;2.9731,10.0156,0;3.9731,10.0156,0;3.4731,10.5156,0;-.5,3.0104,0;.5,3.0104,0;-4.1651,3.7963,0;-3.299,3.2963,0;-1.366,5.5104,0;-.366,5.5104,0;-2.6651,6.3944,0;-1.799,5.8944,0;-2.299,5.0283,0;-3.1651,5.5283,0;-1.4821,7.4434,0;.433,4.2604,0;-2.1651,8.7604,0;-3.4641,9.5104,0;

Duplicates CHEMBL102798_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102798_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102798_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102798_s0.sdf

Formula	C₂₇H₃₁N₃O₆S₂
MW	557.68
InChIKey	MAOGHLYYLNCNCI-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	17
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	3.61
logP	5.0624
PSA	158.72
MR	145.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.36144
PM7_Total_Energy_ev	-6416.75849
PM7_Electronic_Energy_ev	-63462.61817
PM7_Dipole_Debye	11.84333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	502.37
PM7_COSMO_Volue_cubic_ang	661.92
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	2.5426183907310205
OPENEYE_Name	~{N}-benzyl-2-[[(1~{R})-3-benzylsulfanyl-1-(hydroxycarbamoyl)propyl]-(4-methoxyphenyl)sulfonyl-amino]acetamide
SMILES	c1ccc(cc1)CNC(=O)CN(C(C(=O)NO)CCSCc2ccccc2)S(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)CCSCc1ccccc1)CC(=O)NCc1ccccc1
InChI	1/C27H31N3O6S2/c1-36-23-12-14-24(15-13-23)38(34,35)30(19-26(31)28-18-21-8-4-2-5-9-21)25(27(32)29-33)16-17-37-20-22-10-6-3-7-11-22/h2-15,25,33H,16-20H2,1H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H31N3O6S2/c1-36-23-12-14-24(15-13-23)38(34,35)30(19-26(31)28-18-21-8-4-2-5-9-21)25(27(32)29-33)16-17-37-20-22-10-6-3-7-11-22/h2-15,25,33H,16-20H2,1H3,(H,28,31)(H,29,32)/t25-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,22,24,23,15,16,17,18,27,19,20,28,29,30,31,32,35,33,34,36,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;s15;s16;s19;;s25;s20s25;s19s22;s20;s24s27;d19;d20;;;s29;s17s21;s23s26;s18s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s35;/rC:;-5.2373,.9392,0;-.8675,.4975,0;.8675,.4975,0;-5.7398,1.8038,0;-4.2372,.9363,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2372,2.6743,0;-3.7346,1.8068,0;2.61,7.5156,0;1.7425,9.0181,0;1.7395,7.013,0;.872,8.5155,0;0,2.0104,0;-4.2321,2.6803,0;2.6071,8.5156,0;.866,7.5104,0;-.866,4.5104,0;-2.5981,7.5104,0;3.4731,10.0156,0;0,3.0104,0;-3.7321,3.5463,0;-.866,5.5104,0;-2.2321,6.1444,0;-2.7321,5.2783,0;-1.7321,7.0104,0;0,4.0104,0;-2.5981,8.5104,0;-.866,6.5104,0;-1.7321,4.0104,0;-3.4641,7.0104,0;.5,6.1444,0;-.5,7.8764,0;-3.4641,9.0104,0;3.4731,9.0156,0;-3.2321,4.4123,0;0,7.0104,0;0,-.5,0;-5.4873,.5062,0;-1.3001,.2469,0;1.3001,.2469,0;-6.2398,1.8031,0;-3.9879,.5029,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4885,3.1066,0;-3.2346,1.8054,0;3.0434,7.2662,0;1.7432,9.5181,0;1.7409,6.513,0;.4397,8.7668,0;2.9731,10.0156,0;3.9731,10.0156,0;3.4731,10.5156,0;-.5,3.0104,0;.5,3.0104,0;-4.1651,3.7963,0;-3.299,3.2963,0;-1.366,5.5104,0;-.366,5.5104,0;-2.6651,6.3944,0;-1.799,5.8944,0;-2.299,5.0283,0;-3.1651,5.5283,0;-1.4821,7.4434,0;.433,4.2604,0;-2.1651,8.7604,0;-3.4641,9.5104,0;
Duplicates	CHEMBL102798_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102798_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102798_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102798_s0.sdf