CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198231 (2541154)

Formula C₁₇H₂₁NO₃S

MW 319.42

InChIKey HTUUUUHCFLJVRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 5.0816

PSA 63.78

MR 89.5937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.74847

PM7_Total_Energy_ev -3620.23065

PM7_Electronic_Energy_ev -28440.82823

PM7_Dipole_Debye 6.80144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 317.94

PM7_COSMO_Volue_cubic_ang 397.15

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.5903696962670995

OPENEYE_Name 5-isopropyl-2-methoxy-4-methyl-~{N}-phenyl-benzenesulfonamide

SMILES c1ccc(cc1)NS(=O)(=O)c2cc(c(cc2OC)C)C(C)C

Canonical_SMILES COc1cc(C)c(cc1S(=O)(=O)Nc1ccccc1)C(C)C

InChI 1/C17H21NO3S/c1-12(2)15-11-17(16(21-4)10-13(15)3)22(19,20)18-14-8-6-5-7-9-14/h5-12,18H,1-4H3

InChI_3D 1S/C17H21NO3S/c1-12(2)15-11-17(16(21-4)10-13(15)3)22(19,20)18-14-8-6-5-7-9-14/h5-12,18H,1-4H3

AuxInfo 1/0/N:14,15,13,16,1,2,3,4,5,6,7,17,8,10,9,11,12,18,19,20,21,22/E:(1,2)(6,7)(8,9)(19,20)/CRV:22.6/rA:43nCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;;;;s9s14s15;s10;;;s11s16;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.476,4.0156,0;1.738,5.0155,0;3.4731,5.0156,0;2.6085,5.5181,0;0,2.0104,0;2.6055,3.513,0;1.7321,4.0104,0;4.3391,5.5156,0;1.61,6.5196,0;2.6114,7.5181,0;3.4759,2.0155,0;2.61,6.5181,0;0,3.0104,0;.366,4.3764,0;1.366,2.6444,0;2.6084,2.513,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9094,3.7662,0;1.3057,5.2668,0;4.0891,5.9486,0;4.5891,5.0826,0;4.7721,5.7656,0;1.6092,6.0196,0;1.6107,7.0196,0;1.11,6.5203,0;2.1114,7.5189,0;3.1114,7.5174,0;2.6121,8.0181,0;3.7247,2.4493,0;3.2272,1.5818,0;3.9097,1.7668,0;3.11,6.5174,0;-.433,3.2604,0;

Duplicates CHEMBL5198231

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198231.sdf

Formula	C₁₇H₂₁NO₃S
MW	319.42
InChIKey	HTUUUUHCFLJVRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	5.0816
PSA	63.78
MR	89.5937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.74847
PM7_Total_Energy_ev	-3620.23065
PM7_Electronic_Energy_ev	-28440.82823
PM7_Dipole_Debye	6.80144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	317.94
PM7_COSMO_Volue_cubic_ang	397.15
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.5903696962670995
OPENEYE_Name	5-isopropyl-2-methoxy-4-methyl-~{N}-phenyl-benzenesulfonamide
SMILES	c1ccc(cc1)NS(=O)(=O)c2cc(c(cc2OC)C)C(C)C
Canonical_SMILES	COc1cc(C)c(cc1S(=O)(=O)Nc1ccccc1)C(C)C
InChI	1/C17H21NO3S/c1-12(2)15-11-17(16(21-4)10-13(15)3)22(19,20)18-14-8-6-5-7-9-14/h5-12,18H,1-4H3
InChI_3D	1S/C17H21NO3S/c1-12(2)15-11-17(16(21-4)10-13(15)3)22(19,20)18-14-8-6-5-7-9-14/h5-12,18H,1-4H3
AuxInfo	1/0/N:14,15,13,16,1,2,3,4,5,6,7,17,8,10,9,11,12,18,19,20,21,22/E:(1,2)(6,7)(8,9)(19,20)/CRV:22.6/rA:43nCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;;;;s9s14s15;s10;;;s11s16;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.476,4.0156,0;1.738,5.0155,0;3.4731,5.0156,0;2.6085,5.5181,0;0,2.0104,0;2.6055,3.513,0;1.7321,4.0104,0;4.3391,5.5156,0;1.61,6.5196,0;2.6114,7.5181,0;3.4759,2.0155,0;2.61,6.5181,0;0,3.0104,0;.366,4.3764,0;1.366,2.6444,0;2.6084,2.513,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9094,3.7662,0;1.3057,5.2668,0;4.0891,5.9486,0;4.5891,5.0826,0;4.7721,5.7656,0;1.6092,6.0196,0;1.6107,7.0196,0;1.11,6.5203,0;2.1114,7.5189,0;3.1114,7.5174,0;2.6121,8.0181,0;3.7247,2.4493,0;3.2272,1.5818,0;3.9097,1.7668,0;3.11,6.5174,0;-.433,3.2604,0;
Duplicates	CHEMBL5198231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198231.sdf