CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15788 (5177)

Formula C₆H₄Cl₂O₂

MW 179

InChIKey XSXYVLIPQMXCBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

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 1.64

logP 2.4046

PSA 40.46

MR 40.508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.24191

PM7_Total_Energy_ev -1915.06963

PM7_Electronic_Energy_ev -8248.54679

PM7_Dipole_Debye 0.87094

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 175.21

PM7_COSMO_Volue_cubic_ang 174.17

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 3.175866885420362

OPENEYE_Name 3,5-dichlorobenzene-1,2-diol

SMILES c1c(c(c(cc1Cl)Cl)O)O

Canonical_SMILES Clc1cc(O)c(c(c1)Cl)O

InChI 1/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H

InChI_3D 1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8/rA:14nCCCCCCOOClClHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s5;s6;s1;s2;s7;s8;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.7321,-.5038,0;-2.1673,1.7489,0;

Duplicates ChEBI15788

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15788.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15788.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15788.sdf

Formula	C₆H₄Cl₂O₂
MW	179
InChIKey	XSXYVLIPQMXCBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
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	1.64
logP	2.4046
PSA	40.46
MR	40.508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.24191
PM7_Total_Energy_ev	-1915.06963
PM7_Electronic_Energy_ev	-8248.54679
PM7_Dipole_Debye	0.87094
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	175.21
PM7_COSMO_Volue_cubic_ang	174.17
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	3.175866885420362
OPENEYE_Name	3,5-dichlorobenzene-1,2-diol
SMILES	c1c(c(c(cc1Cl)Cl)O)O
Canonical_SMILES	Clc1cc(O)c(c(c1)Cl)O
InChI	1/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
InChI_3D	1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8/rA:14nCCCCCCOOClClHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s5;s6;s1;s2;s7;s8;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.7321,-.5038,0;-2.1673,1.7489,0;
Duplicates	ChEBI15788
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15788.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15788.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15788.sdf