CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34268 (10819)

Formula C₁₂H₉ClO

MW 204.66

InChIKey MXORDJXBRHNWBE-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 -7.75043

PM7_Total_Energy_ev -2157.32385

PM7_Electronic_Energy_ev -11988.48552

PM7_Dipole_Debye 3.04017

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 223.18

PM7_COSMO_Volue_cubic_ang 238.91

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 9.048

PM7_Global_Hardness_ev 4.524

PM7_Global_Softness_ev 0.22104332449160036

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.131

PM7_Electrophilicity_ev 2.720106211317418

OPENEYE_Name 3-chloro-4-phenyl-phenol

SMILES c1ccc(cc1)c2ccc(cc2Cl)O

Canonical_SMILES Oc1ccc(c(c1)Cl)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,11,10,12,14,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCCOClHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.8721,4.5105,0;-.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.0089,5.0155,0;-.872,3.5104,0;.0133,6.0155,0;-1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;1.3058,4.7592,0;-1.2946,4.7681,0;-.4186,6.2674,0;

Duplicates ChEBI34268

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34268.sdf

Formula	C₁₂H₉ClO
MW	204.66
InChIKey	MXORDJXBRHNWBE-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	-7.75043
PM7_Total_Energy_ev	-2157.32385
PM7_Electronic_Energy_ev	-11988.48552
PM7_Dipole_Debye	3.04017
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	223.18
PM7_COSMO_Volue_cubic_ang	238.91
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	9.048
PM7_Global_Hardness_ev	4.524
PM7_Global_Softness_ev	0.22104332449160036
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.131
PM7_Electrophilicity_ev	2.720106211317418
OPENEYE_Name	3-chloro-4-phenyl-phenol
SMILES	c1ccc(cc1)c2ccc(cc2Cl)O
Canonical_SMILES	Oc1ccc(c(c1)Cl)c1ccccc1
InChI	1/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H
InChI_3D	1S/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,11,10,12,14,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCCOClHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.8721,4.5105,0;-.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.0089,5.0155,0;-.872,3.5104,0;.0133,6.0155,0;-1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;1.3058,4.7592,0;-1.2946,4.7681,0;-.4186,6.2674,0;
Duplicates	ChEBI34268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34268.sdf