CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111597 (12645)

Formula C₁₈H₁₆Cl₂O₂S

MW 367.29

InChIKey YEJIZZJWJVYPPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

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 4.86

logP 6.5724

PSA 42.52

MR 97.233

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.83045

PM7_Total_Energy_ev -3727.74961

PM7_Electronic_Energy_ev -27409.24958

PM7_Dipole_Debye 6.02988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 343.86

PM7_COSMO_Volue_cubic_ang 406.64

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 3.252124177729937

OPENEYE_Name 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

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

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

InChI 1/C18H16Cl2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3

InChI_3D 1S/C18H16Cl2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3

AuxInfo 1/0/N:18,17,15,16,1,2,3,4,5,6,7,8,9,10,13,14,11,12,22,23,19,20,21/E:(5,6)(8,9)(21,22)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCCCOOSClClHHHHHHHHHHHHHHHH/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;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;-1,3.0104,0;0,4.0104,0;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;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;

Duplicates CHEMBL111597

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111597.sdf

Formula	C₁₈H₁₆Cl₂O₂S
MW	367.29
InChIKey	YEJIZZJWJVYPPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
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	4.86
logP	6.5724
PSA	42.52
MR	97.233
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.83045
PM7_Total_Energy_ev	-3727.74961
PM7_Electronic_Energy_ev	-27409.24958
PM7_Dipole_Debye	6.02988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	343.86
PM7_COSMO_Volue_cubic_ang	406.64
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	3.252124177729937
OPENEYE_Name	1,2-dichloro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(c(c3)Cl)Cl)S(=O)(=O)C
Canonical_SMILES	Clc1ccc(cc1Cl)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C18H16Cl2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3
InChI_3D	1S/C18H16Cl2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3
AuxInfo	1/0/N:18,17,15,16,1,2,3,4,5,6,7,8,9,10,13,14,11,12,22,23,19,20,21/E:(5,6)(8,9)(21,22)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCCCOOSClClHHHHHHHHHHHHHHHH/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;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;-1,3.0104,0;0,4.0104,0;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;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;
Duplicates	CHEMBL111597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111597.sdf