CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28979 (8528)

Formula C₁₂H₉ClO₂

MW 220.65

InChIKey DVSRTUCUOATCJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.4182

PSA 40.46

MR 60.934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.51778

PM7_Total_Energy_ev -2452.49649

PM7_Electronic_Energy_ev -13754.09574

PM7_Dipole_Debye 4.59972

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 234.92

PM7_COSMO_Volue_cubic_ang 247.81

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 2.57196622234827

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

SMILES c1cc(c(c(c1)O)O)c2ccc(cc2)Cl

Canonical_SMILES Clc1ccc(cc1)c1cccc(c1O)O

InChI 1/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H

InChI_3D 1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H

AuxInfo 1/0/N:1,2,5,3,4,6,7,8,12,9,10,11,15,13,14/E:(4,5)(6,7)/rA:24nCCCCCCCCCCCCOOClHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2s8;d5;d9s10;s6d7;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;/rC:;-.8675,.4975,0;-2.5981,1.4951,0;-1.735,3.0002,0;.8675,.4975,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-1.735,2.0001,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.479,3.0002,0;1.735,2.0001,0;0,3.0104,0;-4.3465,3.4976,0;0,-.5,0;-1.3001,.2469,0;-2.5959,.9951,0;-1.3024,3.2508,0;1.3001,.2469,0;-3.9016,1.7425,0;-2.6071,4.0002,0;1.7365,2.5001,0;.433,3.2604,0;

Duplicates ChEBI28979

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28979.sdf

Formula	C₁₂H₉ClO₂
MW	220.65
InChIKey	DVSRTUCUOATCJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.4182
PSA	40.46
MR	60.934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.51778
PM7_Total_Energy_ev	-2452.49649
PM7_Electronic_Energy_ev	-13754.09574
PM7_Dipole_Debye	4.59972
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	234.92
PM7_COSMO_Volue_cubic_ang	247.81
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	2.57196622234827
OPENEYE_Name	3-(4-chlorophenyl)benzene-1,2-diol
SMILES	c1cc(c(c(c1)O)O)c2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cccc(c1O)O
InChI	1/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H
InChI_3D	1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H
AuxInfo	1/0/N:1,2,5,3,4,6,7,8,12,9,10,11,15,13,14/E:(4,5)(6,7)/rA:24nCCCCCCCCCCCCOOClHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2s8;d5;d9s10;s6d7;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;/rC:;-.8675,.4975,0;-2.5981,1.4951,0;-1.735,3.0002,0;.8675,.4975,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-1.735,2.0001,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.479,3.0002,0;1.735,2.0001,0;0,3.0104,0;-4.3465,3.4976,0;0,-.5,0;-1.3001,.2469,0;-2.5959,.9951,0;-1.3024,3.2508,0;1.3001,.2469,0;-3.9016,1.7425,0;-2.6071,4.0002,0;1.7365,2.5001,0;.433,3.2604,0;
Duplicates	ChEBI28979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28979.sdf