CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34191 (10746)

Formula C₁₂H₈Cl₂O

MW 239.1

InChIKey LKDWVOYFEVHMEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.366

PSA 20.23

MR 63.921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.67344

PM7_Total_Energy_ev -2410.79431

PM7_Electronic_Energy_ev -13735.98497

PM7_Dipole_Debye 2.03514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 240.03

PM7_COSMO_Volue_cubic_ang 260.81

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 2.7840592725639874

OPENEYE_Name 2-(2,5-dichlorophenyl)phenol

SMILES c1ccc(c(c1)c2cc(ccc2Cl)Cl)O

Canonical_SMILES Clc1ccc(c(c1)c1ccccc1O)Cl

InChI 1/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H

InChI_3D 1S/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,11,8,9,12,10,14,15,13/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d7;s6d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.47,3.0053,0;3.47,2.0001,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,3.5028,0;2.6025,1.4924,0;0,3.0104,0;2.6025,4.5028,0;2.6025,.4924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9026,3.256,0;3.9037,1.7514,0;1.3023,3.256,0;-.433,3.2604,0;

Duplicates ChEBI34191

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34191.sdf

Formula	C₁₂H₈Cl₂O
MW	239.1
InChIKey	LKDWVOYFEVHMEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.366
PSA	20.23
MR	63.921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.67344
PM7_Total_Energy_ev	-2410.79431
PM7_Electronic_Energy_ev	-13735.98497
PM7_Dipole_Debye	2.03514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	240.03
PM7_COSMO_Volue_cubic_ang	260.81
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	2.7840592725639874
OPENEYE_Name	2-(2,5-dichlorophenyl)phenol
SMILES	c1ccc(c(c1)c2cc(ccc2Cl)Cl)O
Canonical_SMILES	Clc1ccc(c(c1)c1ccccc1O)Cl
InChI	1/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H
InChI_3D	1S/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,11,8,9,12,10,14,15,13/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d7;s6d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.47,3.0053,0;3.47,2.0001,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,3.5028,0;2.6025,1.4924,0;0,3.0104,0;2.6025,4.5028,0;2.6025,.4924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9026,3.256,0;3.9037,1.7514,0;1.3023,3.256,0;-.433,3.2604,0;
Duplicates	ChEBI34191
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34191.sdf