CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27916 (7911)

Formula C₁₅H₁₂O₂

MW 224.26

InChIKey AETKQQBRKSELEL-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 3.58

logP 3.2883

PSA 37.3

MR 68.2715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.51861

PM7_Total_Energy_ev -2594.05965

PM7_Electronic_Energy_ev -15501.70818

PM7_Dipole_Debye 3.99435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 262.31

PM7_COSMO_Volue_cubic_ang 272.15

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 3.291423892100193

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

SMILES c1ccc(cc1)C=CC(=O)c2ccccc2O

Canonical_SMILES O=C(c1ccccc1O)/C=C/c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,17,16/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;w13;s11s14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4672,5.0052,0;-3.473,6.0052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.5052,0;-2.604,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;-.8645,6.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8994,4.7539,0;-3.9071,6.2533,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6003,4.0052,0;-2.6069,7.0104,0;.433,3.2604,0;-1.299,3.2604,0;-.866,7.0181,0;

Duplicates ChEBI27916

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27916.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27916.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27916.sdf

Formula	C₁₅H₁₂O₂
MW	224.26
InChIKey	AETKQQBRKSELEL-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	3.58
logP	3.2883
PSA	37.3
MR	68.2715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.51861
PM7_Total_Energy_ev	-2594.05965
PM7_Electronic_Energy_ev	-15501.70818
PM7_Dipole_Debye	3.99435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	262.31
PM7_COSMO_Volue_cubic_ang	272.15
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	3.291423892100193
OPENEYE_Name	(~{E})-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2ccccc2O
Canonical_SMILES	O=C(c1ccccc1O)/C=C/c1ccccc1
InChI	1/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H
InChI_3D	1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,17,16/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;w13;s11s14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4672,5.0052,0;-3.473,6.0052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.5052,0;-2.604,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;-.8645,6.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8994,4.7539,0;-3.9071,6.2533,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6003,4.0052,0;-2.6069,7.0104,0;.433,3.2604,0;-1.299,3.2604,0;-.866,7.0181,0;
Duplicates	ChEBI27916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27916.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27916.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27916.sdf