CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189952 (2532096)

Formula C₁₅H₁₃ClO₂S

MW 292.78

InChIKey ZTANDMOVOHKLEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 5.1738

PSA 42.52

MR 79.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.47102

PM7_Total_Energy_ev -3051.41437

PM7_Electronic_Energy_ev -19178.61191

PM7_Dipole_Debye 4.87073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 307.82

PM7_COSMO_Volue_cubic_ang 328.17

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 3.4049106208778714

OPENEYE_Name 1-[(~{E})-2-(4-chlorophenyl)vinyl]sulfonyl-4-methyl-benzene

SMILES c1cc(ccc1C=CS(=O)(=O)c2ccc(cc2)C)Cl

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)/C=C/c1ccc(cc1)Cl

InChI 1/C15H13ClO2S/c1-12-2-8-15(9-3-12)19(17,18)11-10-13-4-6-14(16)7-5-13/h2-11H,1H3

InChI_3D 1S/C15H13ClO2S/c1-12-2-8-15(9-3-12)19(17,18)11-10-13-4-6-14(16)7-5-13/h2-11H,1H3/b11-10+

AuxInfo 1/0/N:15,3,4,1,2,7,8,5,6,13,14,10,9,12,11,19,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:19.6/rA:32nCCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;w13;s10;;;s11s14d16d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;4.1289,-3.3675,0;4.1289,-1.6325,0;3.1237,-3.3675,0;3.1237,-1.6325,0;-.8675,1.5027,0;.8675,1.5027,0;;4.6264,-2.5,0;2.616,-2.5,0;0,2.0104,0;0,-1,0;.866,-1.5,0;5.6264,-2.5,0;-.134,-2.5,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.3796,-3.8001,0;4.3796,-1.1999,0;2.875,-3.8012,0;2.875,-1.1988,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;5.6264,-2,0;5.6264,-3,0;6.1264,-2.5,0;

Duplicates CHEMBL5189952

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189952.sdf

Formula	C₁₅H₁₃ClO₂S
MW	292.78
InChIKey	ZTANDMOVOHKLEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	5.1738
PSA	42.52
MR	79.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.47102
PM7_Total_Energy_ev	-3051.41437
PM7_Electronic_Energy_ev	-19178.61191
PM7_Dipole_Debye	4.87073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	307.82
PM7_COSMO_Volue_cubic_ang	328.17
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	3.4049106208778714
OPENEYE_Name	1-[(~{E})-2-(4-chlorophenyl)vinyl]sulfonyl-4-methyl-benzene
SMILES	c1cc(ccc1C=CS(=O)(=O)c2ccc(cc2)C)Cl
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)/C=C/c1ccc(cc1)Cl
InChI	1/C15H13ClO2S/c1-12-2-8-15(9-3-12)19(17,18)11-10-13-4-6-14(16)7-5-13/h2-11H,1H3
InChI_3D	1S/C15H13ClO2S/c1-12-2-8-15(9-3-12)19(17,18)11-10-13-4-6-14(16)7-5-13/h2-11H,1H3/b11-10+
AuxInfo	1/0/N:15,3,4,1,2,7,8,5,6,13,14,10,9,12,11,19,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:19.6/rA:32nCCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;w13;s10;;;s11s14d16d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;4.1289,-3.3675,0;4.1289,-1.6325,0;3.1237,-3.3675,0;3.1237,-1.6325,0;-.8675,1.5027,0;.8675,1.5027,0;;4.6264,-2.5,0;2.616,-2.5,0;0,2.0104,0;0,-1,0;.866,-1.5,0;5.6264,-2.5,0;-.134,-2.5,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.3796,-3.8001,0;4.3796,-1.1999,0;2.875,-3.8012,0;2.875,-1.1988,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;5.6264,-2,0;5.6264,-3,0;6.1264,-2.5,0;
Duplicates	CHEMBL5189952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189952.sdf