CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27772 (7813)

Formula C₆H₅ClO₂

MW 144.56

InChIKey WWOBYPKUYODHDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

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 1.03

logP 1.7512

PSA 40.46

MR 35.498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.06798

PM7_Total_Energy_ev -1661.65704

PM7_Electronic_Energy_ev -6927.42484

PM7_Dipole_Debye 1.00506

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 158.17

PM7_COSMO_Volue_cubic_ang 152.92

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.7497695986934203

OPENEYE_Name 4-chlorobenzene-1,2-diol

SMILES c1cc(cc(c1O)O)Cl

Canonical_SMILES Clc1ccc(c(c1)O)O

InChI 1/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

InChI_3D 1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

AuxInfo 1/0/N:2,1,3,6,4,5,9,7,8/rA:14nCCCCCCOOClHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s6;s1;s2;s3;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;2.1662,.2456,0;

Duplicates ChEBI27772

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27772.sdf

Formula	C₆H₅ClO₂
MW	144.56
InChIKey	WWOBYPKUYODHDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
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	1.03
logP	1.7512
PSA	40.46
MR	35.498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.06798
PM7_Total_Energy_ev	-1661.65704
PM7_Electronic_Energy_ev	-6927.42484
PM7_Dipole_Debye	1.00506
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	158.17
PM7_COSMO_Volue_cubic_ang	152.92
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.7497695986934203
OPENEYE_Name	4-chlorobenzene-1,2-diol
SMILES	c1cc(cc(c1O)O)Cl
Canonical_SMILES	Clc1ccc(c(c1)O)O
InChI	1/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChI_3D	1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
AuxInfo	1/0/N:2,1,3,6,4,5,9,7,8/rA:14nCCCCCCOOClHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s6;s1;s2;s3;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;2.1662,.2456,0;
Duplicates	ChEBI27772
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27772.sdf