CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188702 (103002)

Formula C₁₅H₁₃ClO₂

MW 260.72

InChIKey XFNIPVYRRGZUJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.1837

PSA 26.3

MR 72.9745

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.79844

PM7_Total_Energy_ev -2875.35185

PM7_Electronic_Energy_ev -17840.48822

PM7_Dipole_Debye 0.23141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 290.36

PM7_COSMO_Volue_cubic_ang 304.03

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 3.0643182443272976

OPENEYE_Name ethyl 3-(4-chlorophenyl)benzoate

SMILES c1cc(cc(c1)C(=O)OCC)c2ccc(cc2)Cl

Canonical_SMILES CCOC(=O)c1cccc(c1)c1ccc(cc1)Cl

InChI 1/C15H13ClO2/c1-2-18-15(17)13-5-3-4-12(10-13)11-6-8-14(16)9-7-11/h3-10H,2H2,1H3

InChI_3D 1S/C15H13ClO2/c1-2-18-15(17)13-5-3-4-12(10-13)11-6-8-14(16)9-7-11/h3-10H,2H2,1H3

AuxInfo 1/0/N:14,15,1,2,5,3,4,6,7,8,9,10,11,12,13,18,16,17/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8s9;d5s8;s6d7;s11;;s14;d13;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;3.4724,-1.0115,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;4.3377,-1.5127,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;1.3012,1.7514,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-.366,4.5104,0;-1.366,4.5104,0;

Duplicates ChEBI188702

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188702.sdf

Formula	C₁₅H₁₃ClO₂
MW	260.72
InChIKey	XFNIPVYRRGZUJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.1837
PSA	26.3
MR	72.9745
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.79844
PM7_Total_Energy_ev	-2875.35185
PM7_Electronic_Energy_ev	-17840.48822
PM7_Dipole_Debye	0.23141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	290.36
PM7_COSMO_Volue_cubic_ang	304.03
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	3.0643182443272976
OPENEYE_Name	ethyl 3-(4-chlorophenyl)benzoate
SMILES	c1cc(cc(c1)C(=O)OCC)c2ccc(cc2)Cl
Canonical_SMILES	CCOC(=O)c1cccc(c1)c1ccc(cc1)Cl
InChI	1/C15H13ClO2/c1-2-18-15(17)13-5-3-4-12(10-13)11-6-8-14(16)9-7-11/h3-10H,2H2,1H3
InChI_3D	1S/C15H13ClO2/c1-2-18-15(17)13-5-3-4-12(10-13)11-6-8-14(16)9-7-11/h3-10H,2H2,1H3
AuxInfo	1/0/N:14,15,1,2,5,3,4,6,7,8,9,10,11,12,13,18,16,17/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8s9;d5s8;s6d7;s11;;s14;d13;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;3.4724,-1.0115,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;4.3377,-1.5127,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;1.3012,1.7514,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-.366,4.5104,0;-1.366,4.5104,0;
Duplicates	ChEBI188702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188702.sdf