CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27675 (7752)

Formula C₆H₅ClO₂

MW 144.56

InChIKey AJPXTSMULZANCB-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 0.8

logP 1.7512

PSA 40.46

MR 35.498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.31755

PM7_Total_Energy_ev -1661.75465

PM7_Electronic_Energy_ev -6921.55796

PM7_Dipole_Debye 1.85026

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 157.15

PM7_COSMO_Volue_cubic_ang 152.56

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.8279455723925655

OPENEYE_Name 2-chlorobenzene-1,4-diol

SMILES c1cc(c(cc1O)Cl)O

Canonical_SMILES Oc1ccc(c(c1)Cl)O

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

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

AuxInfo 1/0/N:1,2,3,4,6,5,9,7,8/rA:14nCCCCCCOOClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-2.1673,1.7489,0;

Duplicates ChEBI27675

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27675.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27675.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27675.sdf

Formula	C₆H₅ClO₂
MW	144.56
InChIKey	AJPXTSMULZANCB-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	0.8
logP	1.7512
PSA	40.46
MR	35.498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.31755
PM7_Total_Energy_ev	-1661.75465
PM7_Electronic_Energy_ev	-6921.55796
PM7_Dipole_Debye	1.85026
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	157.15
PM7_COSMO_Volue_cubic_ang	152.56
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.8279455723925655
OPENEYE_Name	2-chlorobenzene-1,4-diol
SMILES	c1cc(c(cc1O)Cl)O
Canonical_SMILES	Oc1ccc(c(c1)Cl)O
InChI	1/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
InChI_3D	1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
AuxInfo	1/0/N:1,2,3,4,6,5,9,7,8/rA:14nCCCCCCOOClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-2.1673,1.7489,0;
Duplicates	ChEBI27675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27675.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27675.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27675.sdf