CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12838 (10610)

Formula C₁₂H₆Cl₄S

MW 324.05

InChIKey QUWSDLYBOVGOCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 6.65

logP 6.4514

PSA 25.3

MR 77.047

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.68059

PM7_Total_Energy_ev -2799.07796

PM7_Electronic_Energy_ev -16268.24645

PM7_Dipole_Debye 0.4334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 290.96

PM7_COSMO_Volue_cubic_ang 323.52

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.5748099769319492

OPENEYE_Name 1,2,4-trichloro-5-(4-chlorophenyl)sulfanyl-benzene

SMILES c1cc(ccc1Sc2cc(c(cc2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)Sc1cc(Cl)c(cc1Cl)Cl

InChI 1/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H

InChI_3D 1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H

AuxInfo 1/0/N:3,4,1,2,6,5,9,7,12,10,11,8,14,17,15,16,13/E:(1,2)(3,4)/rA:23nCCCCCCCCCCCCSClClClClHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5;d6s8;s6d10;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-1.7475,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6012,-2.2501,0;.8631,-3.25,0;2.6071,-3.2552,0;0,-1.75,0;0,3.0104,0;3.4657,-1.7475,0;-.0036,-3.7488,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.2475,0;1.7322,-4.2526,0;

Duplicates DB12838

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12838.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12838.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12838.sdf

Formula	C₁₂H₆Cl₄S
MW	324.05
InChIKey	QUWSDLYBOVGOCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	6.65
logP	6.4514
PSA	25.3
MR	77.047
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.68059
PM7_Total_Energy_ev	-2799.07796
PM7_Electronic_Energy_ev	-16268.24645
PM7_Dipole_Debye	0.4334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	290.96
PM7_COSMO_Volue_cubic_ang	323.52
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.5748099769319492
OPENEYE_Name	1,2,4-trichloro-5-(4-chlorophenyl)sulfanyl-benzene
SMILES	c1cc(ccc1Sc2cc(c(cc2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)Sc1cc(Cl)c(cc1Cl)Cl
InChI	1/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
InChI_3D	1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
AuxInfo	1/0/N:3,4,1,2,6,5,9,7,12,10,11,8,14,17,15,16,13/E:(1,2)(3,4)/rA:23nCCCCCCCCCCCCSClClClClHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5;d6s8;s6d10;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-1.7475,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6012,-2.2501,0;.8631,-3.25,0;2.6071,-3.2552,0;0,-1.75,0;0,3.0104,0;3.4657,-1.7475,0;-.0036,-3.7488,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.2475,0;1.7322,-4.2526,0;
Duplicates	DB12838
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12838.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12838.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12838.sdf