CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34192 (10747)

Formula C₁₂H₈Cl₂O

MW 239.1

InChIKey MRRLNQOPCMALNK-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 -16.4674

PM7_Total_Energy_ev -2410.84135

PM7_Electronic_Energy_ev -13511.99745

PM7_Dipole_Debye 0.90878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 241.78

PM7_COSMO_Volue_cubic_ang 259.44

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 3.0297287172349803

OPENEYE_Name 3-(2,5-dichlorophenyl)phenol

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

Canonical_SMILES Oc1cccc(c1)c1cc(Cl)ccc1Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,10,9,12,14,15,13/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:d1;s1;;d4;;;s2d6;s7s8;d3s6;s4d7;s5d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/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;-.433,3.2604,0;

Duplicates ChEBI34192

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34192.sdf

Formula	C₁₂H₈Cl₂O
MW	239.1
InChIKey	MRRLNQOPCMALNK-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	-16.4674
PM7_Total_Energy_ev	-2410.84135
PM7_Electronic_Energy_ev	-13511.99745
PM7_Dipole_Debye	0.90878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	241.78
PM7_COSMO_Volue_cubic_ang	259.44
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	3.0297287172349803
OPENEYE_Name	3-(2,5-dichlorophenyl)phenol
SMILES	c1cc(cc(c1)O)c2cc(ccc2Cl)Cl
Canonical_SMILES	Oc1cccc(c1)c1cc(Cl)ccc1Cl
InChI	1/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H
InChI_3D	1S/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,10,9,12,14,15,13/rA:23nCCCCCCCCCCCCOClClHHHHHHHH/rB:d1;s1;;d4;;;s2d6;s7s8;d3s6;s4d7;s5d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/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;-.433,3.2604,0;
Duplicates	ChEBI34192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34192.sdf