CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34215 (10768)

Formula C₁₂H₇Cl₃

MW 257.55

InChIKey ONNCPBRWFSKDMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

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 5.67

logP 5.3138

PSA 0

MR 66.908

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.78595

PM7_Total_Energy_ev -2368.95704

PM7_Electronic_Energy_ev -13273.56634

PM7_Dipole_Debye 1.89494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 251.89

PM7_COSMO_Volue_cubic_ang 272.28

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -5.3415

PM7_Electronigativity_ev 5.3415

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 3.148143247269116

OPENEYE_Name 1,4-dichloro-2-(3-chlorophenyl)benzene

SMILES c1cc(cc(c1)Cl)c2cc(ccc2Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)c1cccc(c1)Cl)Cl

InChI 1/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H

InChI_3D 1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/rA:22nCCCCCCCCCCCCClClClHHHHHHH/rB:d1;s1;;d4;;;s2d6;s7s8;d3s6;s4d7;s5d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.4723,-1.0011,0;2.6026,-1.505,0;.8675,1.5027,0;2.6026,.5002,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;3.4679,-.0011,0;1.7284,-1.0089,0;0,3.0104,0;4.3332,.5002,0;.8631,-1.5102,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.9061,-1.2498,0;2.6048,-2.005,0;1.3012,1.7514,0;2.6025,1.0002,0;

Duplicates ChEBI34215

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34215.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34215.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34215.sdf

Formula	C₁₂H₇Cl₃
MW	257.55
InChIKey	ONNCPBRWFSKDMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
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	5.67
logP	5.3138
PSA	0
MR	66.908
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.78595
PM7_Total_Energy_ev	-2368.95704
PM7_Electronic_Energy_ev	-13273.56634
PM7_Dipole_Debye	1.89494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	251.89
PM7_COSMO_Volue_cubic_ang	272.28
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-5.3415
PM7_Electronigativity_ev	5.3415
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	3.148143247269116
OPENEYE_Name	1,4-dichloro-2-(3-chlorophenyl)benzene
SMILES	c1cc(cc(c1)Cl)c2cc(ccc2Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)c1cccc(c1)Cl)Cl
InChI	1/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H
InChI_3D	1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/rA:22nCCCCCCCCCCCCClClClHHHHHHH/rB:d1;s1;;d4;;;s2d6;s7s8;d3s6;s4d7;s5d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.4723,-1.0011,0;2.6026,-1.505,0;.8675,1.5027,0;2.6026,.5002,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;3.4679,-.0011,0;1.7284,-1.0089,0;0,3.0104,0;4.3332,.5002,0;.8631,-1.5102,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.9061,-1.2498,0;2.6048,-2.005,0;1.3012,1.7514,0;2.6025,1.0002,0;
Duplicates	ChEBI34215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34215.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34215.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34215.sdf