CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34209 (10763)

Formula C₁₃H₁₀O₃

MW 214.22

InChIKey YIYBRXKMQFDHSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.3288

PSA 57.53

MR 60.3625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.60899

PM7_Total_Energy_ev -2617.12241

PM7_Electronic_Energy_ev -15481.52124

PM7_Dipole_Debye 5.09993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 230.86

PM7_COSMO_Volue_cubic_ang 246.6

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 3.0048832542975696

OPENEYE_Name bis(2-hydroxyphenyl)methanone

SMILES c1ccc(c(c1)C(=O)c2ccccc2O)O

Canonical_SMILES Oc1ccccc1C(=O)c1ccccc1O

InChI 1/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H

InChI_3D 1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;4.1088,.3629,0;-.8675,.4975,0;4.9792,.8553,0;.8675,.4975,0;3.2442,.8655,0;-.8675,1.5027,0;4.9851,1.8604,0;.8675,1.5027,0;3.2502,1.8707,0;0,2.0104,0;4.1206,2.3732,0;2.3856,2.3732,0;2.3886,3.3732,0;0,3.0104,0;4.1265,3.3732,0;0,-.5,0;4.1058,-.1371,0;-1.3001,.2469,0;5.4104,.6021,0;1.3001,.2469,0;2.8101,.6174,0;-1.3012,1.7514,0;5.4203,2.1066,0;-.433,3.2604,0;4.561,3.6207,0;

Duplicates ChEBI34209

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34209.sdf

Formula	C₁₃H₁₀O₃
MW	214.22
InChIKey	YIYBRXKMQFDHSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.3288
PSA	57.53
MR	60.3625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.60899
PM7_Total_Energy_ev	-2617.12241
PM7_Electronic_Energy_ev	-15481.52124
PM7_Dipole_Debye	5.09993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	230.86
PM7_COSMO_Volue_cubic_ang	246.6
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	3.0048832542975696
OPENEYE_Name	bis(2-hydroxyphenyl)methanone
SMILES	c1ccc(c(c1)C(=O)c2ccccc2O)O
Canonical_SMILES	Oc1ccccc1C(=O)c1ccccc1O
InChI	1/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H
InChI_3D	1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;4.1088,.3629,0;-.8675,.4975,0;4.9792,.8553,0;.8675,.4975,0;3.2442,.8655,0;-.8675,1.5027,0;4.9851,1.8604,0;.8675,1.5027,0;3.2502,1.8707,0;0,2.0104,0;4.1206,2.3732,0;2.3856,2.3732,0;2.3886,3.3732,0;0,3.0104,0;4.1265,3.3732,0;0,-.5,0;4.1058,-.1371,0;-1.3001,.2469,0;5.4104,.6021,0;1.3001,.2469,0;2.8101,.6174,0;-1.3012,1.7514,0;5.4203,2.1066,0;-.433,3.2604,0;4.561,3.6207,0;
Duplicates	ChEBI34209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34209.sdf