CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196092 (2538849)

Formula C₂₈H₃₅NO₄S

MW 481.65

InChIKey CFMKDCIGAAMXLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.24

logP 7.6658

PSA 80.85

MR 138.493

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.45243

PM7_Total_Energy_ev -5456.26852

PM7_Electronic_Energy_ev -51281.02712

PM7_Dipole_Debye 5.39519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 494.13

PM7_COSMO_Volue_cubic_ang 603.47

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.2516864689585696

OPENEYE_Name octyl (2~{R},3~{S})-2-(2-naphthylsulfonylamino)-3-phenyl-butanoate

SMILES c1ccc(cc1)C(C)C(C(=O)OCCCCCCCC)NS(=O)(=O)c2ccc3ccccc3c2

Canonical_SMILES CCCCCCCCOC(=O)[C@@H]([C@H](c1ccccc1)C)NS(=O)(=O)c1ccc2c(c1)cccc2

InChI 1/C28H35NO4S/c1-3-4-5-6-7-13-20-33-28(30)27(22(2)23-14-9-8-10-15-23)29-34(31,32)26-19-18-24-16-11-12-17-25(24)21-26/h8-12,14-19,21-22,27,29H,3-7,13,20H2,1-2H3

InChI_3D 1S/C28H35NO4S/c1-3-4-5-6-7-13-20-33-28(30)27(22(2)23-14-9-8-10-15-23)29-34(31,32)26-19-18-24-16-11-12-17-25(24)21-26/h8-12,14-19,21-22,27,29H,3-7,13,20H2,1-2H3/t22-,27+/m0/s1

AuxInfo 1/0/N:18,19,20,21,22,23,24,1,4,5,2,3,25,9,10,6,7,8,11,26,12,27,15,13,14,16,28,17,29,30,31,32,33,34/E:(9,10)(14,15)(31,32)/CRV:34.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s18;s20;s21;s22;s23;s24;s25;s15s19;s17s27;s28;d17;;;s17s26;s16s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:9.9654,3.0097,0;;0,1.0057,0;9.4677,3.877,0;9.4681,2.142,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;8.4625,3.8767,0;8.4629,2.1417,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;7.955,3.0091,0;3.4735,1.0079,0;4.205,3.0081,0;7.7029,10.8033,0;6.2047,4.0086,0;7.2031,9.9371,0;6.7034,9.071,0;6.2036,8.2048,0;5.7038,7.3386,0;5.2041,6.4725,0;4.7043,5.6063,0;4.2045,4.7401,0;6.205,3.0086,0;5.205,3.0084,0;5.2053,2.0084,0;3.7052,2.1419,0;3.8392,2.374,0;4.8396,.6422,0;3.7048,3.874,0;4.3394,1.5081,0;10.4654,3.0098,0;-.4327,-.2506,0;-.4337,1.2544,0;9.7182,4.3097,0;9.7189,1.7094,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.2136,4.3104,0;8.2143,1.7079,0;3.9078,-.2479,0;2.5999,2.0124,0;7.2698,11.0532,0;8.136,10.5534,0;7.9528,11.2364,0;6.7047,4.0088,0;5.7047,4.0085,0;6.2046,4.5086,0;7.6362,9.6872,0;6.7701,10.187,0;7.1365,8.8211,0;6.2703,9.3208,0;6.6367,7.9549,0;5.7705,8.4547,0;6.1369,7.0887,0;5.2708,7.5885,0;5.6372,6.2226,0;4.771,6.7224,0;5.1374,5.3564,0;4.2712,5.8562,0;4.6376,4.4903,0;3.7715,4.99,0;6.2051,2.5086,0;5.2049,3.5084,0;5.6384,1.7585,0;

Duplicates CHEMBL5196092

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196092.sdf

Formula	C₂₈H₃₅NO₄S
MW	481.65
InChIKey	CFMKDCIGAAMXLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.24
logP	7.6658
PSA	80.85
MR	138.493
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.45243
PM7_Total_Energy_ev	-5456.26852
PM7_Electronic_Energy_ev	-51281.02712
PM7_Dipole_Debye	5.39519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	494.13
PM7_COSMO_Volue_cubic_ang	603.47
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.2516864689585696
OPENEYE_Name	octyl (2~{R},3~{S})-2-(2-naphthylsulfonylamino)-3-phenyl-butanoate
SMILES	c1ccc(cc1)C(C)C(C(=O)OCCCCCCCC)NS(=O)(=O)c2ccc3ccccc3c2
Canonical_SMILES	CCCCCCCCOC(=O)[C@@H]([C@H](c1ccccc1)C)NS(=O)(=O)c1ccc2c(c1)cccc2
InChI	1/C28H35NO4S/c1-3-4-5-6-7-13-20-33-28(30)27(22(2)23-14-9-8-10-15-23)29-34(31,32)26-19-18-24-16-11-12-17-25(24)21-26/h8-12,14-19,21-22,27,29H,3-7,13,20H2,1-2H3
InChI_3D	1S/C28H35NO4S/c1-3-4-5-6-7-13-20-33-28(30)27(22(2)23-14-9-8-10-15-23)29-34(31,32)26-19-18-24-16-11-12-17-25(24)21-26/h8-12,14-19,21-22,27,29H,3-7,13,20H2,1-2H3/t22-,27+/m0/s1
AuxInfo	1/0/N:18,19,20,21,22,23,24,1,4,5,2,3,25,9,10,6,7,8,11,26,12,27,15,13,14,16,28,17,29,30,31,32,33,34/E:(9,10)(14,15)(31,32)/CRV:34.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s18;s20;s21;s22;s23;s24;s25;s15s19;s17s27;s28;d17;;;s17s26;s16s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:9.9654,3.0097,0;;0,1.0057,0;9.4677,3.877,0;9.4681,2.142,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;8.4625,3.8767,0;8.4629,2.1417,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;7.955,3.0091,0;3.4735,1.0079,0;4.205,3.0081,0;7.7029,10.8033,0;6.2047,4.0086,0;7.2031,9.9371,0;6.7034,9.071,0;6.2036,8.2048,0;5.7038,7.3386,0;5.2041,6.4725,0;4.7043,5.6063,0;4.2045,4.7401,0;6.205,3.0086,0;5.205,3.0084,0;5.2053,2.0084,0;3.7052,2.1419,0;3.8392,2.374,0;4.8396,.6422,0;3.7048,3.874,0;4.3394,1.5081,0;10.4654,3.0098,0;-.4327,-.2506,0;-.4337,1.2544,0;9.7182,4.3097,0;9.7189,1.7094,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.2136,4.3104,0;8.2143,1.7079,0;3.9078,-.2479,0;2.5999,2.0124,0;7.2698,11.0532,0;8.136,10.5534,0;7.9528,11.2364,0;6.7047,4.0088,0;5.7047,4.0085,0;6.2046,4.5086,0;7.6362,9.6872,0;6.7701,10.187,0;7.1365,8.8211,0;6.2703,9.3208,0;6.6367,7.9549,0;5.7705,8.4547,0;6.1369,7.0887,0;5.2708,7.5885,0;5.6372,6.2226,0;4.771,6.7224,0;5.1374,5.3564,0;4.2712,5.8562,0;4.6376,4.4903,0;3.7715,4.99,0;6.2051,2.5086,0;5.2049,3.5084,0;5.6384,1.7585,0;
Duplicates	CHEMBL5196092
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196092.sdf