CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19869 (7175)

Formula C₆H₅Cl₃O₂

MW 215.46

InChIKey REPDFJGEZLAWCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 1.5337

PSA 40.46

MR 44.6056

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.8146

PM7_Total_Energy_ev -2195.11179

PM7_Electronic_Energy_ev -10289.75186

PM7_Dipole_Debye 1.62252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.931

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 194.56

PM7_COSMO_Volue_cubic_ang 204.03

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 9.931

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.6895

PM7_Electronigativity_ev 5.6895

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.815915389602735

OPENEYE_Name (1~{S},2~{R})-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol

SMILES C1=C(C(C(C(=C1Cl)Cl)O)O)Cl

Canonical_SMILES ClC1=CC(=C([C@@H]([C@@H]1O)O)Cl)Cl

InChI 1/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H

InChI_3D 1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,11,7,8/rA:16cCCCCCCOOClClClHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s2;s3;s4;s1;s5;s6;s7;s8;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;-.8675,1.5026,0;.8675,-1.4975,0;.8675,2.5129,0;-.4326,-.2506,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI19869

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19869.sdf

Formula	C₆H₅Cl₃O₂
MW	215.46
InChIKey	REPDFJGEZLAWCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	1.5337
PSA	40.46
MR	44.6056
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.8146
PM7_Total_Energy_ev	-2195.11179
PM7_Electronic_Energy_ev	-10289.75186
PM7_Dipole_Debye	1.62252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.931
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	194.56
PM7_COSMO_Volue_cubic_ang	204.03
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	9.931
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.6895
PM7_Electronigativity_ev	5.6895
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.815915389602735
OPENEYE_Name	(1~{S},2~{R})-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol
SMILES	C1=C(C(C(C(=C1Cl)Cl)O)O)Cl
Canonical_SMILES	ClC1=CC(=C([C@@H]([C@@H]1O)O)Cl)Cl
InChI	1/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H
InChI_3D	1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,11,7,8/rA:16cCCCCCCOOClClClHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s2;s3;s4;s1;s5;s6;s7;s8;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;-.8675,1.5026,0;.8675,-1.4975,0;.8675,2.5129,0;-.4326,-.2506,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI19869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19869.sdf