CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34240 (10792)

Formula C₁₃H₁₀O₃

MW 214.22

InChIKey ZXDDPOHVAMWLBH-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 -79.72959

PM7_Total_Energy_ev -2617.27894

PM7_Electronic_Energy_ev -15150.06825

PM7_Dipole_Debye 2.71351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 234.35

PM7_COSMO_Volue_cubic_ang 246.56

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 3.1673462786923254

OPENEYE_Name (2,4-dihydroxyphenyl)-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2O)O

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,11,10,12,13,15,16,14/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;.866,4.2604,0;-3.4752,5.7514,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;-3.4774,6.2514,0;.4352,5.5194,0;

Duplicates ChEBI34240

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34240.sdf

Formula	C₁₃H₁₀O₃
MW	214.22
InChIKey	ZXDDPOHVAMWLBH-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	-79.72959
PM7_Total_Energy_ev	-2617.27894
PM7_Electronic_Energy_ev	-15150.06825
PM7_Dipole_Debye	2.71351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	234.35
PM7_COSMO_Volue_cubic_ang	246.56
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	3.1673462786923254
OPENEYE_Name	(2,4-dihydroxyphenyl)-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2O)O
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)c1ccccc1
InChI	1/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
InChI_3D	1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,11,10,12,13,15,16,14/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;.866,4.2604,0;-3.4752,5.7514,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;-3.4774,6.2514,0;.4352,5.5194,0;
Duplicates	ChEBI34240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34240.sdf