CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32971 (10443)

Formula C₆H₃Cl₃O₂

MW 213.45

InChIKey LZHZRJKVYOHNTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

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 2.26

logP 3.058

PSA 40.46

MR 45.518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.05828

PM7_Total_Energy_ev -2168.37943

PM7_Electronic_Energy_ev -9693.14746

PM7_Dipole_Debye 0.7001

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 189.88

PM7_COSMO_Volue_cubic_ang 194.02

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -5.447

PM7_Electronigativity_ev 5.447

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 3.5566781347398706

OPENEYE_Name 3,4,6-trichlorobenzene-1,2-diol

SMILES c1c(c(c(c(c1Cl)Cl)O)O)Cl

Canonical_SMILES Oc1c(Cl)cc(c(c1O)Cl)Cl

InChI 1/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H

InChI_3D 1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H

AuxInfo 1/0/N:1,5,4,6,2,3,10,9,11,7,8/rA:14nCCCCCCOOClClClHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s4;s5;s6;s1;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;2.1662,.2456,0;1.7365,2.5001,0;

Duplicates ChEBI32971

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32971.sdf

Formula	C₆H₃Cl₃O₂
MW	213.45
InChIKey	LZHZRJKVYOHNTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
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	2.26
logP	3.058
PSA	40.46
MR	45.518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.05828
PM7_Total_Energy_ev	-2168.37943
PM7_Electronic_Energy_ev	-9693.14746
PM7_Dipole_Debye	0.7001
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	189.88
PM7_COSMO_Volue_cubic_ang	194.02
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-5.447
PM7_Electronigativity_ev	5.447
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	3.5566781347398706
OPENEYE_Name	3,4,6-trichlorobenzene-1,2-diol
SMILES	c1c(c(c(c(c1Cl)Cl)O)O)Cl
Canonical_SMILES	Oc1c(Cl)cc(c(c1O)Cl)Cl
InChI	1/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H
InChI_3D	1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H
AuxInfo	1/0/N:1,5,4,6,2,3,10,9,11,7,8/rA:14nCCCCCCOOClClClHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s4;s5;s6;s1;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;2.1662,.2456,0;1.7365,2.5001,0;
Duplicates	ChEBI32971
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32971.sdf