CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34267 (10818)

Formula C₁₂H₉ClO₂

MW 220.65

InChIKey SDDOUBZCBHJDLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

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 2.67

logP 3.4182

PSA 40.46

MR 60.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.15217

PM7_Total_Energy_ev -2452.74965

PM7_Electronic_Energy_ev -13634.21706

PM7_Dipole_Debye 2.97662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 232.7

PM7_COSMO_Volue_cubic_ang 249.28

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.6750779563719864

OPENEYE_Name 3-chloro-4-(4-hydroxyphenyl)phenol

SMILES c1cc(ccc1c2ccc(cc2Cl)O)O

Canonical_SMILES Oc1ccc(cc1)c1ccc(cc1Cl)O

InChI 1/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H

InChI_3D 1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H

AuxInfo 1/0/N:1,2,4,5,6,3,7,8,10,11,9,12,15,13,14/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCCOOClHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,-2.5001,0;.8631,-2.5051,0;;0,-1,0;0,2.0104,0;-.0089,-3.0051,0;.872,-1.5,0;0,3.0104,0;-.0133,-4.0051,0;1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,-2.7488,0;1.2946,-2.7577,0;-.433,3.2604,0;.4186,-4.257,0;

Duplicates ChEBI34267

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34267.sdf

Formula	C₁₂H₉ClO₂
MW	220.65
InChIKey	SDDOUBZCBHJDLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
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	2.67
logP	3.4182
PSA	40.46
MR	60.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.15217
PM7_Total_Energy_ev	-2452.74965
PM7_Electronic_Energy_ev	-13634.21706
PM7_Dipole_Debye	2.97662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	232.7
PM7_COSMO_Volue_cubic_ang	249.28
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.6750779563719864
OPENEYE_Name	3-chloro-4-(4-hydroxyphenyl)phenol
SMILES	c1cc(ccc1c2ccc(cc2Cl)O)O
Canonical_SMILES	Oc1ccc(cc1)c1ccc(cc1Cl)O
InChI	1/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H
InChI_3D	1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H
AuxInfo	1/0/N:1,2,4,5,6,3,7,8,10,11,9,12,15,13,14/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCCOOClHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,-2.5001,0;.8631,-2.5051,0;;0,-1,0;0,2.0104,0;-.0089,-3.0051,0;.872,-1.5,0;0,3.0104,0;-.0133,-4.0051,0;1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,-2.7488,0;1.2946,-2.7577,0;-.433,3.2604,0;.4186,-4.257,0;
Duplicates	ChEBI34267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34267.sdf