CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192647 (106214)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey JBQTZLNCDIFCCO-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 4

Unbranched_Chain 1

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 2.58

logP 2.8176

PSA 37.3

MR 63.1465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.95732

PM7_Total_Energy_ev -2471.66996

PM7_Electronic_Energy_ev -14460.01527

PM7_Dipole_Debye 4.11117

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 249.68

PM7_COSMO_Volue_cubic_ang 262.96

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 2.8461907710411296

OPENEYE_Name 1-(4-hydroxyphenyl)-2-phenyl-ethanone

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

Canonical_SMILES Oc1ccc(cc1)C(=O)Cc1ccccc1

InChI 1/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2

InChI_3D 1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;.8631,5.5104,0;1.7306,4.0079,0;-.8675,1.5027,0;.8675,1.5027,0;1.7337,6.013,0;2.6012,4.5105,0;.866,4.5104,0;0,2.0104,0;2.6071,5.5156,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;3.4731,6.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4297,5.7598,0;1.7299,3.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7322,6.513,0;3.0334,4.2592,0;-.5,3.0104,0;.5,3.0104,0;3.4731,6.5156,0;

Duplicates ChEBI192647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192647.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	JBQTZLNCDIFCCO-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	4
Unbranched_Chain	1
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	2.58
logP	2.8176
PSA	37.3
MR	63.1465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.95732
PM7_Total_Energy_ev	-2471.66996
PM7_Electronic_Energy_ev	-14460.01527
PM7_Dipole_Debye	4.11117
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	249.68
PM7_COSMO_Volue_cubic_ang	262.96
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	2.8461907710411296
OPENEYE_Name	1-(4-hydroxyphenyl)-2-phenyl-ethanone
SMILES	c1ccc(cc1)CC(=O)c2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)Cc1ccccc1
InChI	1/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChI_3D	1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;.8631,5.5104,0;1.7306,4.0079,0;-.8675,1.5027,0;.8675,1.5027,0;1.7337,6.013,0;2.6012,4.5105,0;.866,4.5104,0;0,2.0104,0;2.6071,5.5156,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;3.4731,6.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4297,5.7598,0;1.7299,3.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7322,6.513,0;3.0334,4.2592,0;-.5,3.0104,0;.5,3.0104,0;3.4731,6.5156,0;
Duplicates	ChEBI192647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192647.sdf