CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38815 (12492)

Formula C₁₄H₁₀O₃

MW 226.23

InChIKey CHIHQLCVLOXUJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 2.6838

PSA 43.37

MR 62.63

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.84135

PM7_Total_Energy_ev -2739.77159

PM7_Electronic_Energy_ev -16121.7594

PM7_Dipole_Debye 5.01614

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 253.03

PM7_COSMO_Volue_cubic_ang 264.63

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 9.371

PM7_Global_Hardness_ev 4.6855

PM7_Global_Softness_ev 0.21342439440828087

PM7_Chemical_Potential_ev -5.5505

PM7_Electronigativity_ev 5.5505

PM7_Back_Donation_Energy_ev -1.171375

PM7_Electrophilicity_ev 3.287594733753068

OPENEYE_Name benzoyl benzoate

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

Canonical_SMILES O=C(c1ccccc1)OC(=O)c1ccccc1

InChI 1/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;d13;d14;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;0,2.0104,0;-1.7321,5.0104,0;0,3.0104,0;-.866,4.5104,0;.866,3.5104,0;0,5.0104,0;-.866,3.5104,0;0,-.5,0;-3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;

Duplicates ChEBI38815

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38815.sdf

Formula	C₁₄H₁₀O₃
MW	226.23
InChIKey	CHIHQLCVLOXUJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	2.6838
PSA	43.37
MR	62.63
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.84135
PM7_Total_Energy_ev	-2739.77159
PM7_Electronic_Energy_ev	-16121.7594
PM7_Dipole_Debye	5.01614
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	253.03
PM7_COSMO_Volue_cubic_ang	264.63
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	9.371
PM7_Global_Hardness_ev	4.6855
PM7_Global_Softness_ev	0.21342439440828087
PM7_Chemical_Potential_ev	-5.5505
PM7_Electronigativity_ev	5.5505
PM7_Back_Donation_Energy_ev	-1.171375
PM7_Electrophilicity_ev	3.287594733753068
OPENEYE_Name	benzoyl benzoate
SMILES	c1ccc(cc1)C(=O)OC(=O)c2ccccc2
Canonical_SMILES	O=C(c1ccccc1)OC(=O)c1ccccc1
InChI	1/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;d13;d14;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;0,2.0104,0;-1.7321,5.0104,0;0,3.0104,0;-.866,4.5104,0;.866,3.5104,0;0,5.0104,0;-.866,3.5104,0;0,-.5,0;-3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;
Duplicates	ChEBI38815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38815.sdf