CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39330 (12712)

Formula C₁₂H₆Cl₄O₂S

MW 356.05

InChIKey MLGCXEBRWGEOQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

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 1

XLogP3 0

XLogP 5.16

logP 6.2138

PSA 42.52

MR 78.42

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.94701

PM7_Total_Energy_ev -3389.37013

PM7_Electronic_Energy_ev -20810.76429

PM7_Dipole_Debye 3.58057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.37

PM7_LUMO_Energy_ev -1.634

PM7_COSMO_Area_square_ang 296.52

PM7_COSMO_Volue_cubic_ang 338.63

PM7_Electron_Affinity_ev 1.634

PM7_Ionization_Energy_ev 10.37

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -6.002

PM7_Electronigativity_ev 6.002

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 4.123626831501832

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

SMILES c1cc(ccc1S(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl

InChI 1/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H

InChI_3D 1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H

AuxInfo 1/0/N:3,4,1,2,6,5,9,7,12,10,11,8,16,19,17,18,13,14,15/E:(1,2)(3,4)(17,18)/CRV:19.6/rA:25nCCCCCCCCCCCCOOSClClClClHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5;d6s8;s6d10;;;s7s8d13d14;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;.8675,-2.4975,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;.8675,-3.5027,0;-.8675,-2.4975,0;0,-4.0104,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;1.735,-4.0001,0;-1.7328,-1.9962,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3012,-3.7514,0;

Duplicates ChEBI39330

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39330.sdf

Formula	C₁₂H₆Cl₄O₂S
MW	356.05
InChIKey	MLGCXEBRWGEOQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
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	1
XLogP3	0
XLogP	5.16
logP	6.2138
PSA	42.52
MR	78.42
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.94701
PM7_Total_Energy_ev	-3389.37013
PM7_Electronic_Energy_ev	-20810.76429
PM7_Dipole_Debye	3.58057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.37
PM7_LUMO_Energy_ev	-1.634
PM7_COSMO_Area_square_ang	296.52
PM7_COSMO_Volue_cubic_ang	338.63
PM7_Electron_Affinity_ev	1.634
PM7_Ionization_Energy_ev	10.37
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-6.002
PM7_Electronigativity_ev	6.002
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	4.123626831501832
OPENEYE_Name	1,2,4-trichloro-5-(4-chlorophenyl)sulfonyl-benzene
SMILES	c1cc(ccc1S(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl
InChI	1/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H
InChI_3D	1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H
AuxInfo	1/0/N:3,4,1,2,6,5,9,7,12,10,11,8,16,19,17,18,13,14,15/E:(1,2)(3,4)(17,18)/CRV:19.6/rA:25nCCCCCCCCCCCCOOSClClClClHHHHHH/rB:;d1;s2;;;s1d2;d5;s3d4;s5;d6s8;s6d10;;;s7s8d13d14;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;.8675,-2.4975,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;.8675,-3.5027,0;-.8675,-2.4975,0;0,-4.0104,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;1.735,-4.0001,0;-1.7328,-1.9962,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3012,-3.7514,0;
Duplicates	ChEBI39330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39330.sdf