CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27618 (7723)

Formula C₁₅H₁₂O

MW 208.26

InChIKey DQFBYFPFKXHELB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

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 4.13

logP 3.5827

PSA 17.07

MR 66.2485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.96403

PM7_Total_Energy_ev -2298.53396

PM7_Electronic_Energy_ev -13548.20118

PM7_Dipole_Debye 2.84915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 255.68

PM7_COSMO_Volue_cubic_ang 265.71

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 3.148320604364218

OPENEYE_Name (~{E})-1,3-diphenylprop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2ccccc2

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

InChI 1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H

InChI_3D 1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12s14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;/rC:;-3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;0,2.0104,0;-1.7321,5.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;0,-.5,0;-3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;.433,3.2604,0;-1.299,3.2604,0;

Duplicates ChEBI27618;ChEBI48965;ChEBI48966

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27618.sdf

Formula	C₁₅H₁₂O
MW	208.26
InChIKey	DQFBYFPFKXHELB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
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	4.13
logP	3.5827
PSA	17.07
MR	66.2485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.96403
PM7_Total_Energy_ev	-2298.53396
PM7_Electronic_Energy_ev	-13548.20118
PM7_Dipole_Debye	2.84915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	255.68
PM7_COSMO_Volue_cubic_ang	265.71
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	3.148320604364218
OPENEYE_Name	(~{E})-1,3-diphenylprop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2ccccc2
Canonical_SMILES	O=C(c1ccccc1)/C=C/c1ccccc1
InChI	1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H
InChI_3D	1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12s14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;/rC:;-3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;0,2.0104,0;-1.7321,5.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;0,-.5,0;-3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;.433,3.2604,0;-1.299,3.2604,0;
Duplicates	ChEBI27618;ChEBI48965;ChEBI48966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27618.sdf