CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111321 (12316)

Formula C₁₇H₁₅Cl₂NO₂S

MW 368.28

InChIKey XMYNRFMUTJHHIC-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 6.5166

PSA 68.54

MR 95.1334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.41217

PM7_Total_Energy_ev -3777.58728

PM7_Electronic_Energy_ev -27437.22409

PM7_Dipole_Debye 4.77695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 341.52

PM7_COSMO_Volue_cubic_ang 396.79

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 3.213571612247339

OPENEYE_Name 4-[2-(3,4-dichlorophenyl)cyclopenten-1-yl]benzenesulfonamide

SMILES c1cc(ccc1C2=C(CCC2)c3ccc(c(c3)Cl)Cl)S(=O)(=O)N

Canonical_SMILES Clc1ccc(cc1Cl)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C17H15Cl2NO2S/c18-16-9-6-12(10-17(16)19)15-3-1-2-14(15)11-4-7-13(8-5-11)23(20,21)22/h4-10H,1-3H2,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C17H15Cl2NO2S/c18-16-9-6-12(10-17(16)19)15-3-1-2-14(15)11-4-7-13(8-5-11)23(20,21)22/h4-10H,1-3H2,(H2,20,21,22)

AuxInfo 1/1/N:17,15,16,1,2,3,4,5,6,7,8,9,10,13,14,11,12,22,23,18,19,20,21/E:(4,5)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCCNOOSClClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9d13;s13;s14;s15s16;;;;s10s18d19d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9715,-1.051,0;-.8675,1.5027,0;.8675,1.5027,0;2.9212,-.738,0;2.5098,-2.7005,0;;1.7619,-2.0288,0;0,2.0104,0;3.6691,-1.4097,0;3.4672,-2.3943,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;4.6188,-1.0966,0;4.2112,-3.0625,0;-1.3001,.2469,0;1.3001,.2469,0;1.5995,-.7169,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0239,-.2487,0;2.405,-3.1894,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL111321

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111321.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111321.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111321.sdf

Formula	C₁₇H₁₅Cl₂NO₂S
MW	368.28
InChIKey	XMYNRFMUTJHHIC-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	6.5166
PSA	68.54
MR	95.1334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.41217
PM7_Total_Energy_ev	-3777.58728
PM7_Electronic_Energy_ev	-27437.22409
PM7_Dipole_Debye	4.77695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	341.52
PM7_COSMO_Volue_cubic_ang	396.79
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	3.213571612247339
OPENEYE_Name	4-[2-(3,4-dichlorophenyl)cyclopenten-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(c(c3)Cl)Cl)S(=O)(=O)N
Canonical_SMILES	Clc1ccc(cc1Cl)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C17H15Cl2NO2S/c18-16-9-6-12(10-17(16)19)15-3-1-2-14(15)11-4-7-13(8-5-11)23(20,21)22/h4-10H,1-3H2,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C17H15Cl2NO2S/c18-16-9-6-12(10-17(16)19)15-3-1-2-14(15)11-4-7-13(8-5-11)23(20,21)22/h4-10H,1-3H2,(H2,20,21,22)
AuxInfo	1/1/N:17,15,16,1,2,3,4,5,6,7,8,9,10,13,14,11,12,22,23,18,19,20,21/E:(4,5)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCCNOOSClClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9d13;s13;s14;s15s16;;;;s10s18d19d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9715,-1.051,0;-.8675,1.5027,0;.8675,1.5027,0;2.9212,-.738,0;2.5098,-2.7005,0;;1.7619,-2.0288,0;0,2.0104,0;3.6691,-1.4097,0;3.4672,-2.3943,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;4.6188,-1.0966,0;4.2112,-3.0625,0;-1.3001,.2469,0;1.3001,.2469,0;1.5995,-.7169,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0239,-.2487,0;2.405,-3.1894,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL111321
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111321.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111321.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111321.sdf