CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28989_s0 (8532)

Formula C₆H₅Cl₃O

MW 199.46

InChIKey KRQUJBMPSDPYMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.2137

PSA 20.23

MR 43.4438

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.32585

PM7_Total_Energy_ev -1899.89202

PM7_Electronic_Energy_ev -8531.59416

PM7_Dipole_Debye 3.28996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.411

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 187.89

PM7_COSMO_Volue_cubic_ang 195.62

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 10.411

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -5.6985

PM7_Electronigativity_ev 5.6985

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 3.445400769230769

OPENEYE_Name (1~{S},4~{S})-2,4,5-trichlorocyclohexa-2,5-dien-1-ol

SMILES C1=C(C(C=C(C1O)Cl)Cl)Cl

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

InChI 1/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H

InChI_3D 1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H/t3-,6-/m0/s1

AuxInfo 1/0/N:2,1,6,3,4,5,10,8,9,7/rA:15cCCCCCCOClClClHHHHH/rB:;d1;d2;s1s4;s2s3;s5;s3;s4;s6;s1;s2;s5;s6;s7;/rC:.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;0,1.0052,0;;1.735,1.0052,0;-.3402,-.9404,0;2.6003,-.5013,0;-.8675,1.5026,0;2.0807,1.9435,0;.8675,-.9975,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;-.8324,-1.0281,0;

Duplicates ChEBI28989_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28989_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28989_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28989_s0.sdf

Formula	C₆H₅Cl₃O
MW	199.46
InChIKey	KRQUJBMPSDPYMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.2137
PSA	20.23
MR	43.4438
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.32585
PM7_Total_Energy_ev	-1899.89202
PM7_Electronic_Energy_ev	-8531.59416
PM7_Dipole_Debye	3.28996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.411
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	187.89
PM7_COSMO_Volue_cubic_ang	195.62
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	10.411
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-5.6985
PM7_Electronigativity_ev	5.6985
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	3.445400769230769
OPENEYE_Name	(1~{S},4~{S})-2,4,5-trichlorocyclohexa-2,5-dien-1-ol
SMILES	C1=C(C(C=C(C1O)Cl)Cl)Cl
Canonical_SMILES	ClC1=C[C@H](Cl)C(=C[C@@H]1O)Cl
InChI	1/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H
InChI_3D	1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H/t3-,6-/m0/s1
AuxInfo	1/0/N:2,1,6,3,4,5,10,8,9,7/rA:15cCCCCCCOClClClHHHHH/rB:;d1;d2;s1s4;s2s3;s5;s3;s4;s6;s1;s2;s5;s6;s7;/rC:.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;0,1.0052,0;;1.735,1.0052,0;-.3402,-.9404,0;2.6003,-.5013,0;-.8675,1.5026,0;2.0807,1.9435,0;.8675,-.9975,0;.8675,2.0129,0;-.4925,.0863,0;2.2272,.9174,0;-.8324,-1.0281,0;
Duplicates	ChEBI28989_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28989_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28989_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28989_s0.sdf