CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34072_s0 (10647)

Formula C₁₃H₁₀Cl₂

MW 237.13

InChIKey YMXAYMSJCVGYEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

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 5.08

logP 4.6682

PSA 0

MR 65.701

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.57529

PM7_Total_Energy_ev -2265.32053

PM7_Electronic_Energy_ev -13572.10091

PM7_Dipole_Debye 2.49635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 244.18

PM7_COSMO_Volue_cubic_ang 269.3

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.949255199306759

OPENEYE_Name 1-chloro-2-[(~{S})-chloro(phenyl)methyl]benzene

SMILES c1ccc(cc1)C(c2ccccc2Cl)Cl

Canonical_SMILES Clc1ccccc1[C@H](c1ccccc1)Cl

InChI 1/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H

InChI_3D 1S/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(6,7)/rA:25cCCCCCCCCCCCCCClClHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.5105,0;-.0089,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5104,0;.8631,5.5155,0;0,2.0104,0;0,4.0104,0;.872,4.5104,0;0,3.0104,0;1.7395,4.013,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.7592,0;-.0111,6.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.2598,0;1.2946,5.7681,0;.5,3.0104,0;

Duplicates ChEBI34072_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34072_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34072_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34072_s0.sdf

Formula	C₁₃H₁₀Cl₂
MW	237.13
InChIKey	YMXAYMSJCVGYEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
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	5.08
logP	4.6682
PSA	0
MR	65.701
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.57529
PM7_Total_Energy_ev	-2265.32053
PM7_Electronic_Energy_ev	-13572.10091
PM7_Dipole_Debye	2.49635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	244.18
PM7_COSMO_Volue_cubic_ang	269.3
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.949255199306759
OPENEYE_Name	1-chloro-2-[(~{S})-chloro(phenyl)methyl]benzene
SMILES	c1ccc(cc1)C(c2ccccc2Cl)Cl
Canonical_SMILES	Clc1ccccc1[C@H](c1ccccc1)Cl
InChI	1/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H
InChI_3D	1S/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(6,7)/rA:25cCCCCCCCCCCCCCClClHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.5105,0;-.0089,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5104,0;.8631,5.5155,0;0,2.0104,0;0,4.0104,0;.872,4.5104,0;0,3.0104,0;1.7395,4.013,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.7592,0;-.0111,6.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.2598,0;1.2946,5.7681,0;.5,3.0104,0;
Duplicates	ChEBI34072_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34072_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34072_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34072_s0.sdf