CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34423 (10942)

Formula C₁₅H₁₂O₂

MW 224.26

InChIKey PWWCDTYUYPOAIU-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 -15.46819

PM7_Total_Energy_ev -2593.96126

PM7_Electronic_Energy_ev -15202.1788

PM7_Dipole_Debye 1.92452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 265.34

PM7_COSMO_Volue_cubic_ang 276.95

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 3.0494780941624064

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

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

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

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

InChI_3D 1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/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:29nCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/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;s17;/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;4.3391,7.0156,0;

Duplicates ChEBI34423

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34423.sdf

Formula	C₁₅H₁₂O₂
MW	224.26
InChIKey	PWWCDTYUYPOAIU-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	-15.46819
PM7_Total_Energy_ev	-2593.96126
PM7_Electronic_Energy_ev	-15202.1788
PM7_Dipole_Debye	1.92452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	265.34
PM7_COSMO_Volue_cubic_ang	276.95
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	3.0494780941624064
OPENEYE_Name	(~{E})-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=Cc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)c1ccccc1
InChI	1/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H
InChI_3D	1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/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:29nCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/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;s17;/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;4.3391,7.0156,0;
Duplicates	ChEBI34423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34423.sdf