CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34421 (10940)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey NPFYZDNDJHZQKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

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 2.5

logP 2.6232

PSA 37.3

MR 58.3395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.0954

PM7_Total_Energy_ev -2321.70416

PM7_Electronic_Energy_ev -13147.20505

PM7_Dipole_Debye 2.16258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 228.83

PM7_COSMO_Volue_cubic_ang 240.11

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.991540102581445

OPENEYE_Name (4-hydroxyphenyl)-phenyl-methanone

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

Canonical_SMILES Oc1ccc(cc1)C(=O)c1ccccc1

InChI 1/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H

InChI_3D 1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;.866,4.2604,0;-3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-3.9061,5.5156,0;

Duplicates ChEBI34421

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34421.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	NPFYZDNDJHZQKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
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	2.5
logP	2.6232
PSA	37.3
MR	58.3395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.0954
PM7_Total_Energy_ev	-2321.70416
PM7_Electronic_Energy_ev	-13147.20505
PM7_Dipole_Debye	2.16258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	228.83
PM7_COSMO_Volue_cubic_ang	240.11
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.991540102581445
OPENEYE_Name	(4-hydroxyphenyl)-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)c1ccccc1
InChI	1/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H
InChI_3D	1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;.866,4.2604,0;-3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-3.9061,5.5156,0;
Duplicates	ChEBI34421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34421.sdf