CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28974 (8522)

Formula C₁₂H₁₁ClO₂

MW 222.67

InChIKey AUTJOUWLKSMLFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

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 2.09

logP 2.015

PSA 40.46

MR 60.5066

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.05587

PM7_Total_Energy_ev -2479.02179

PM7_Electronic_Energy_ev -14399.38993

PM7_Dipole_Debye 1.99761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 237.34

PM7_COSMO_Volue_cubic_ang 253.65

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 3.1254845469445094

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

SMILES c1cc(ccc1C2=CC=CC(C2O)O)Cl

Canonical_SMILES O[C@H]1[C@@H](O)C=CC=C1c1ccc(cc1)Cl

InChI 1/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H

InChI_3D 1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,12,15,13,14/E:(4,5)(6,7)/rA:26cCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s5d8;s9;s10s11;s11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.8675,-3.2629,0;-.8675,-2.2577,0;0,-3.7604,0;0,-1.75,0;.8675,-3.2629,0;.8675,-2.2577,0;2.5912,-2.9607,0;1.2132,-1.3194,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-3.5135,0;-1.3012,-2.009,0;0,-4.2604,0;1.0376,-3.7331,0;1.3597,-2.3455,0;2.9122,-3.344,0;1.706,-1.2345,0;

Duplicates ChEBI28974

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28974.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28974.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28974.sdf

Formula	C₁₂H₁₁ClO₂
MW	222.67
InChIKey	AUTJOUWLKSMLFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
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	2.09
logP	2.015
PSA	40.46
MR	60.5066
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.05587
PM7_Total_Energy_ev	-2479.02179
PM7_Electronic_Energy_ev	-14399.38993
PM7_Dipole_Debye	1.99761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	237.34
PM7_COSMO_Volue_cubic_ang	253.65
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	3.1254845469445094
OPENEYE_Name	(1~{S},2~{R})-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol
SMILES	c1cc(ccc1C2=CC=CC(C2O)O)Cl
Canonical_SMILES	O[C@H]1[C@@H](O)C=CC=C1c1ccc(cc1)Cl
InChI	1/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H
InChI_3D	1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,12,15,13,14/E:(4,5)(6,7)/rA:26cCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s5d8;s9;s10s11;s11;s12;s6;s1;s2;s3;s4;s7;s8;s9;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.8675,-3.2629,0;-.8675,-2.2577,0;0,-3.7604,0;0,-1.75,0;.8675,-3.2629,0;.8675,-2.2577,0;2.5912,-2.9607,0;1.2132,-1.3194,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-3.5135,0;-1.3012,-2.009,0;0,-4.2604,0;1.0376,-3.7331,0;1.3597,-2.3455,0;2.9122,-3.344,0;1.706,-1.2345,0;
Duplicates	ChEBI28974
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28974.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28974.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28974.sdf