CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34398 (10925)

Formula C₁₅H₁₁ClO

MW 242.7

InChIKey ABGIIXRNMHUKII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

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 4.74

logP 4.2361

PSA 17.07

MR 71.2585

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.90262

PM7_Total_Energy_ev -2552.07432

PM7_Electronic_Energy_ev -14971.24875

PM7_Dipole_Debye 2.38675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 275.43

PM7_COSMO_Volue_cubic_ang 289.62

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 3.4021455006411006

OPENEYE_Name (~{E})-3-(4-chlorophenyl)-1-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=O)C=Cc2ccc(cc2)Cl

Canonical_SMILES Clc1ccc(cc1)/C=C/C(=O)c1ccccc1

InChI 1/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H

InChI_3D 1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,8,9,14,10,11,12,15,17,16/E:(2,3)(4,5)(6,7)(9,10)/rA:28nCCCCCCCCCCCCCCCOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;w13;s11s14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.0104,0;2.5966,4.5079,0;2.5997,6.513,0;3.4672,5.0105,0;1.7321,5.0104,0;0,2.0104,0;3.4731,6.0156,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;-.866,3.5104,0;4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,6.2598,0;2.5959,4.0079,0;2.5982,7.013,0;3.8994,4.7592,0;.433,4.7604,0;1.299,3.2604,0;

Duplicates ChEBI34398

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34398.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34398.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34398.sdf

Formula	C₁₅H₁₁ClO
MW	242.7
InChIKey	ABGIIXRNMHUKII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
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	4.74
logP	4.2361
PSA	17.07
MR	71.2585
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.90262
PM7_Total_Energy_ev	-2552.07432
PM7_Electronic_Energy_ev	-14971.24875
PM7_Dipole_Debye	2.38675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	275.43
PM7_COSMO_Volue_cubic_ang	289.62
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	3.4021455006411006
OPENEYE_Name	(~{E})-3-(4-chlorophenyl)-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=Cc2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/C(=O)c1ccccc1
InChI	1/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H
InChI_3D	1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,8,9,14,10,11,12,15,17,16/E:(2,3)(4,5)(6,7)(9,10)/rA:28nCCCCCCCCCCCCCCCOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;w13;s11s14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.0104,0;2.5966,4.5079,0;2.5997,6.513,0;3.4672,5.0105,0;1.7321,5.0104,0;0,2.0104,0;3.4731,6.0156,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;-.866,3.5104,0;4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,6.2598,0;2.5959,4.0079,0;2.5982,7.013,0;3.8994,4.7592,0;.433,4.7604,0;1.299,3.2604,0;
Duplicates	ChEBI34398
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34398.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34398.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34398.sdf