CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19981 (7186)

Formula C₆H₇ClO₂

MW 146.57

InChIKey CEKJBAXHIQWXBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

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 0.51

logP 0.4007

PSA 40.46

MR 35.0136

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.50576

PM7_Total_Energy_ev -1688.20875

PM7_Electronic_Energy_ev -7522.53728

PM7_Dipole_Debye 1.89759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 159.27

PM7_COSMO_Volue_cubic_ang 158.47

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 3.125560050251256

OPENEYE_Name (1~{R},2~{R})-3-chlorocyclohexa-3,5-diene-1,2-diol

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

Canonical_SMILES O[C@@H]1[C@H](O)C=CC=C1Cl

InChI 1/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H

InChI_3D 1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8/rA:16cCCCCCCOOClHHHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s4;s1;s2;s3;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;.8675,2.5129,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI19981

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19981.sdf

Formula	C₆H₇ClO₂
MW	146.57
InChIKey	CEKJBAXHIQWXBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
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	0.51
logP	0.4007
PSA	40.46
MR	35.0136
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.50576
PM7_Total_Energy_ev	-1688.20875
PM7_Electronic_Energy_ev	-7522.53728
PM7_Dipole_Debye	1.89759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	159.27
PM7_COSMO_Volue_cubic_ang	158.47
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	3.125560050251256
OPENEYE_Name	(1~{R},2~{R})-3-chlorocyclohexa-3,5-diene-1,2-diol
SMILES	C1=CC(C(C(=C1)Cl)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)C=CC=C1Cl
InChI	1/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H
InChI_3D	1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8/rA:16cCCCCCCOOClHHHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s4;s1;s2;s3;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;.8675,2.5129,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI19981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19981.sdf