CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34360 (10890)

Formula C₁₅H₁₂O₂

MW 224.26

InChIKey UAHGNXFYLAJDIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.2883

PSA 37.3

MR 68.2715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.14349

PM7_Total_Energy_ev -2593.99036

PM7_Electronic_Energy_ev -15222.6444

PM7_Dipole_Debye 3.95933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 265.67

PM7_COSMO_Volue_cubic_ang 277.52

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 3.1216811794517394

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

SMILES c1ccc(cc1)C=CC(=O)c2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)C(=O)/C=C/c1ccccc1

InChI 1/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H

InChI_3D 1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+

AuxInfo 1/0/N:1,2,3,4,5,13,6,7,8,9,14,10,11,12,15,17,16/E:(2,3)(4,5)(7,8)(9,10)/rA:29nCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s11s14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,4.5079,0;-1.7291,6.0104,0;-3.4672,5.0105,0;-2.5997,6.513,0;0,2.0104,0;-1.7321,5.0104,0;-3.4731,6.0156,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;-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;-2.5959,4.0079,0;-1.2958,6.2598,0;-3.8995,4.7592,0;-2.5982,7.013,0;.433,3.2604,0;-1.299,3.2604,0;-4.7721,6.2656,0;

Duplicates ChEBI34360

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34360.sdf

Formula	C₁₅H₁₂O₂
MW	224.26
InChIKey	UAHGNXFYLAJDIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.2883
PSA	37.3
MR	68.2715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.14349
PM7_Total_Energy_ev	-2593.99036
PM7_Electronic_Energy_ev	-15222.6444
PM7_Dipole_Debye	3.95933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	265.67
PM7_COSMO_Volue_cubic_ang	277.52
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	3.1216811794517394
OPENEYE_Name	(~{E})-1-(4-hydroxyphenyl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)/C=C/c1ccccc1
InChI	1/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H
InChI_3D	1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+
AuxInfo	1/0/N:1,2,3,4,5,13,6,7,8,9,14,10,11,12,15,17,16/E:(2,3)(4,5)(7,8)(9,10)/rA:29nCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s11s14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,4.5079,0;-1.7291,6.0104,0;-3.4672,5.0105,0;-2.5997,6.513,0;0,2.0104,0;-1.7321,5.0104,0;-3.4731,6.0156,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;-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;-2.5959,4.0079,0;-1.2958,6.2598,0;-3.8995,4.7592,0;-2.5982,7.013,0;.433,3.2604,0;-1.299,3.2604,0;-4.7721,6.2656,0;
Duplicates	ChEBI34360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34360.sdf