CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194706 (107882)

Formula C₁₃H₈Cl₂O

MW 251.11

InChIKey OKISUZLXOYGIFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.2244

PSA 17.07

MR 66.3365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.82125

PM7_Total_Energy_ev -2533.3143

PM7_Electronic_Energy_ev -14359.51988

PM7_Dipole_Debye 1.24775

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.146

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 258

PM7_COSMO_Volue_cubic_ang 274.06

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 10.146

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.691

PM7_Electronigativity_ev 5.691

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 3.6349585858585858

OPENEYE_Name bis(4-chlorophenyl)methanone

SMILES c1cc(ccc1C(=O)c2ccc(cc2)Cl)Cl

Canonical_SMILES O=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H

InChI_3D 1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:24nCCCCCCCCCCCCCOClClHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;

Duplicates ChEBI194706

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194706.sdf

Formula	C₁₃H₈Cl₂O
MW	251.11
InChIKey	OKISUZLXOYGIFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.2244
PSA	17.07
MR	66.3365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.82125
PM7_Total_Energy_ev	-2533.3143
PM7_Electronic_Energy_ev	-14359.51988
PM7_Dipole_Debye	1.24775
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.146
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	258
PM7_COSMO_Volue_cubic_ang	274.06
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	10.146
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.691
PM7_Electronigativity_ev	5.691
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	3.6349585858585858
OPENEYE_Name	bis(4-chlorophenyl)methanone
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)Cl)Cl
Canonical_SMILES	O=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
InChI_3D	1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:24nCCCCCCCCCCCCCOClClHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;
Duplicates	ChEBI194706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194706.sdf