CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14020_s0 (11765)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey ISAOCJYIOMOJEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.6029

PSA 37.3

MR 62.2853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.33309

PM7_Total_Energy_ev -2471.30118

PM7_Electronic_Energy_ev -15163.47973

PM7_Dipole_Debye 4.03045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 241.4

PM7_COSMO_Volue_cubic_ang 262.44

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 3.1886690887666926

OPENEYE_Name (2~{S})-2-hydroxy-1,2-diphenyl-ethanone

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

Canonical_SMILES O[C@H](C(=O)c1ccccc1)c1ccccc1

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

InChI_3D 1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,12,11,14,13,16,15/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;d13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;/rC:;-3.4731,5.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.0155,0;-2.6055,3.513,0;0,2.0104,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.366,4.3764,0;0,-.5,0;-3.9061,5.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.116,3.0774,0;.134,4.3764,0;

Duplicates DB14020_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14020_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14020_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14020_s0.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	ISAOCJYIOMOJEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.6029
PSA	37.3
MR	62.2853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.33309
PM7_Total_Energy_ev	-2471.30118
PM7_Electronic_Energy_ev	-15163.47973
PM7_Dipole_Debye	4.03045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	241.4
PM7_COSMO_Volue_cubic_ang	262.44
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	3.1886690887666926
OPENEYE_Name	(2~{S})-2-hydroxy-1,2-diphenyl-ethanone
SMILES	c1ccc(cc1)C(=O)C(c2ccccc2)O
Canonical_SMILES	O[C@H](C(=O)c1ccccc1)c1ccccc1
InChI	1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChI_3D	1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,12,11,14,13,16,15/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;d13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;/rC:;-3.4731,5.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.0155,0;-2.6055,3.513,0;0,2.0104,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.366,4.3764,0;0,-.5,0;-3.9061,5.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.116,3.0774,0;.134,4.3764,0;
Duplicates	DB14020_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14020_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14020_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14020_s0.sdf