CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34394 (10923)

Formula C₁₂H₉ClO

MW 204.66

InChIKey ICVFJPSNAUMFCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.7126

PSA 20.23

MR 58.911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.49738

PM7_Total_Energy_ev -2157.3361

PM7_Electronic_Energy_ev -11714.7817

PM7_Dipole_Debye 2.36813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 227.54

PM7_COSMO_Volue_cubic_ang 236.34

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.730133176484257

OPENEYE_Name 4-(4-chlorophenyl)phenol

SMILES c1cc(ccc1c2ccc(cc2)Cl)O

Canonical_SMILES Oc1ccc(cc1)c1ccc(cc1)Cl

InChI 1/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H

InChI_3D 1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H

AuxInfo 1/0/N:3,4,1,2,7,8,5,6,10,9,12,11,14,13/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCCCCCCCOClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.433,3.2604,0;

Duplicates ChEBI34394

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34394.sdf

Formula	C₁₂H₉ClO
MW	204.66
InChIKey	ICVFJPSNAUMFCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.7126
PSA	20.23
MR	58.911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.49738
PM7_Total_Energy_ev	-2157.3361
PM7_Electronic_Energy_ev	-11714.7817
PM7_Dipole_Debye	2.36813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	227.54
PM7_COSMO_Volue_cubic_ang	236.34
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.730133176484257
OPENEYE_Name	4-(4-chlorophenyl)phenol
SMILES	c1cc(ccc1c2ccc(cc2)Cl)O
Canonical_SMILES	Oc1ccc(cc1)c1ccc(cc1)Cl
InChI	1/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
InChI_3D	1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
AuxInfo	1/0/N:3,4,1,2,7,8,5,6,10,9,12,11,14,13/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCCCCCCCOClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.433,3.2604,0;
Duplicates	ChEBI34394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34394.sdf