CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00648_s0 (711)

Formula C₁₄H₁₀Cl₄

MW 320.04

InChIKey JWBOIMRXGHLCPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 6.36

logP 5.929

PSA 0

MR 80.314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.18973

PM7_Total_Energy_ev -2922.00356

PM7_Electronic_Energy_ev -18806.93237

PM7_Dipole_Debye 3.54219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.842

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 293.27

PM7_COSMO_Volue_cubic_ang 339.7

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 9.842

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 3.0400079039492396

OPENEYE_Name 1-chloro-2-[(1~{S})-2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

SMILES c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)Cl)Cl

Canonical_SMILES ClC([C@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl

InChI 1/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H

InChI_3D 1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,11,10,12,13,14,15,16,17,18/E:(5,6)(7,8)(17,18)/rA:28cCCCCCCCCCCCCCCClClClClHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9s10;s13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;4.7668,2.7387,0;3.9038,4.2438,0;-.8675,1.5027,0;5.6389,3.2387,0;4.7758,4.7438,0;3.9037,3.2437,0;.8675,1.5027,0;5.6478,4.2438,0;0,2.0104,0;2.3856,2.3732,0;1.8882,3.2407,0;6.5153,4.7413,0;0,3.0104,0;1.0207,2.7433,0;1.3907,4.1082,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7646,2.2387,0;3.4711,4.4944,0;-1.3012,1.7514,0;6.0704,2.9862,0;4.7758,5.2438,0;2.6343,1.9395,0;2.3219,3.4894,0;

Duplicates DB00648_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00648_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00648_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00648_s0.sdf

Formula	C₁₄H₁₀Cl₄
MW	320.04
InChIKey	JWBOIMRXGHLCPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	6.36
logP	5.929
PSA	0
MR	80.314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.18973
PM7_Total_Energy_ev	-2922.00356
PM7_Electronic_Energy_ev	-18806.93237
PM7_Dipole_Debye	3.54219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.842
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	293.27
PM7_COSMO_Volue_cubic_ang	339.7
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	9.842
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	3.0400079039492396
OPENEYE_Name	1-chloro-2-[(1~{S})-2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene
SMILES	c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)Cl)Cl
Canonical_SMILES	ClC([C@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl
InChI	1/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H
InChI_3D	1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,11,10,12,13,14,15,16,17,18/E:(5,6)(7,8)(17,18)/rA:28cCCCCCCCCCCCCCCClClClClHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9s10;s13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;4.7668,2.7387,0;3.9038,4.2438,0;-.8675,1.5027,0;5.6389,3.2387,0;4.7758,4.7438,0;3.9037,3.2437,0;.8675,1.5027,0;5.6478,4.2438,0;0,2.0104,0;2.3856,2.3732,0;1.8882,3.2407,0;6.5153,4.7413,0;0,3.0104,0;1.0207,2.7433,0;1.3907,4.1082,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7646,2.2387,0;3.4711,4.4944,0;-1.3012,1.7514,0;6.0704,2.9862,0;4.7758,5.2438,0;2.6343,1.9395,0;2.3219,3.4894,0;
Duplicates	DB00648_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00648_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00648_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00648_s0.sdf