CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08373 (7968)

Formula C₁₄H₁₀Cl₄O₄S₂

MW 448.16

InChIKey RDBKPLOYRMCFIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 6.9358

PSA 85.04

MR 98.106

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.08852

PM7_Total_Energy_ev -4456.76563

PM7_Electronic_Energy_ev -30855.14807

PM7_Dipole_Debye 2.70824

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.369

PM7_LUMO_Energy_ev -1.601

PM7_COSMO_Area_square_ang 361.15

PM7_COSMO_Volue_cubic_ang 424.86

PM7_Electron_Affinity_ev 1.601

PM7_Ionization_Energy_ev 10.369

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -5.985

PM7_Electronigativity_ev 5.985

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 4.085335880474452

OPENEYE_Name 1,4-dichloro-2-(2,5-dichloro-4-methylsulfonyl-phenyl)-5-methylsulfonyl-benzene

SMILES c1c(c(cc(c1Cl)S(=O)(=O)C)Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl

Canonical_SMILES Clc1cc(c(cc1c1cc(Cl)c(cc1Cl)S(=O)(=O)C)Cl)S(=O)(=O)C

InChI 1/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3

InChI_3D 1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,11,12,9,10,7,8,23,24,21,22,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:23.6,24.6/rA:34nCCCCCCCCCCCCCCOOOOSSClClClClHHHHHHHHHH/rB:;;;d1;d2s5;s3;s4;s1d7;s2d8;d3s5;d4s6;;;;;;;s7s13d15d16;s8s14d17d18;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;-2.6025,1.4924,0;.8675,1.5027,0;-2.6113,3.4976,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-3.4789,2.9898,0;;-3.4701,1.9898,0;0,2.0104,0;-1.735,3.0053,0;2.5981,-.505,0;-5.2183,3.9771,0;2.2341,.8615,0;1.2315,-.8691,0;-4.8422,2.6138,0;-3.855,4.3531,0;1.7328,-.0038,0;-4.3486,3.4834,0;0,-1,0;-4.3332,1.4847,0;0,3.0104,0;-.8719,3.5104,0;-1.3001,.2469,0;-2.6003,.9924,0;1.3012,1.7514,0;-2.6158,3.9975,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-4.9714,4.4119,0;-5.4651,3.5422,0;-5.6531,4.2239,0;

Duplicates DB08373

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08373.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08373.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08373.sdf

Formula	C₁₄H₁₀Cl₄O₄S₂
MW	448.16
InChIKey	RDBKPLOYRMCFIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	6.9358
PSA	85.04
MR	98.106
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.08852
PM7_Total_Energy_ev	-4456.76563
PM7_Electronic_Energy_ev	-30855.14807
PM7_Dipole_Debye	2.70824
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.369
PM7_LUMO_Energy_ev	-1.601
PM7_COSMO_Area_square_ang	361.15
PM7_COSMO_Volue_cubic_ang	424.86
PM7_Electron_Affinity_ev	1.601
PM7_Ionization_Energy_ev	10.369
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-5.985
PM7_Electronigativity_ev	5.985
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	4.085335880474452
OPENEYE_Name	1,4-dichloro-2-(2,5-dichloro-4-methylsulfonyl-phenyl)-5-methylsulfonyl-benzene
SMILES	c1c(c(cc(c1Cl)S(=O)(=O)C)Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl
Canonical_SMILES	Clc1cc(c(cc1c1cc(Cl)c(cc1Cl)S(=O)(=O)C)Cl)S(=O)(=O)C
InChI	1/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
InChI_3D	1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,11,12,9,10,7,8,23,24,21,22,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)/CRV:23.6,24.6/rA:34nCCCCCCCCCCCCCCOOOOSSClClClClHHHHHHHHHH/rB:;;;d1;d2s5;s3;s4;s1d7;s2d8;d3s5;d4s6;;;;;;;s7s13d15d16;s8s14d17d18;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;-2.6025,1.4924,0;.8675,1.5027,0;-2.6113,3.4976,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-3.4789,2.9898,0;;-3.4701,1.9898,0;0,2.0104,0;-1.735,3.0053,0;2.5981,-.505,0;-5.2183,3.9771,0;2.2341,.8615,0;1.2315,-.8691,0;-4.8422,2.6138,0;-3.855,4.3531,0;1.7328,-.0038,0;-4.3486,3.4834,0;0,-1,0;-4.3332,1.4847,0;0,3.0104,0;-.8719,3.5104,0;-1.3001,.2469,0;-2.6003,.9924,0;1.3012,1.7514,0;-2.6158,3.9975,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-4.9714,4.4119,0;-5.4651,3.5422,0;-5.6531,4.2239,0;
Duplicates	DB08373
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08373.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08373.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08373.sdf