CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09096 (8751)

Formula C₁₄H₁₀O₄

MW 242.23

InChIKey OMPJBNCRMGITSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.6154

PSA 52.6

MR 63.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.59902

PM7_Total_Energy_ev -3032.40664

PM7_Electronic_Energy_ev -17910.2492

PM7_Dipole_Debye 0.97659

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.216

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 265.32

PM7_COSMO_Volue_cubic_ang 281.47

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 10.216

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -5.56

PM7_Electronigativity_ev 5.56

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 3.3197594501718215

OPENEYE_Name benzoyl benzenecarboperoxoate

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

Canonical_SMILES O=C(c1ccccc1)OOC(=O)c1ccccc1

InChI 1/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;d13;d14;s13;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-1.7321,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,7.5233,0;-2.5996,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,6.5181,0;-2.5996,6.5181,0;0,2.0104,0;-1.7321,6.0104,0;0,3.0104,0;-1.7321,5.0104,0;.866,3.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.7321,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,7.7739,0;-3.0322,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.2694,0;-3.0333,6.2694,0;

Duplicates DB09096

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09096.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09096.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09096.sdf

Formula	C₁₄H₁₀O₄
MW	242.23
InChIKey	OMPJBNCRMGITSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.6154
PSA	52.6
MR	63.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.59902
PM7_Total_Energy_ev	-3032.40664
PM7_Electronic_Energy_ev	-17910.2492
PM7_Dipole_Debye	0.97659
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.216
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	265.32
PM7_COSMO_Volue_cubic_ang	281.47
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	10.216
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-5.56
PM7_Electronigativity_ev	5.56
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	3.3197594501718215
OPENEYE_Name	benzoyl benzenecarboperoxoate
SMILES	c1ccc(cc1)C(=O)OOC(=O)c2ccccc2
Canonical_SMILES	O=C(c1ccccc1)OOC(=O)c1ccccc1
InChI	1/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;d13;d14;s13;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-1.7321,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,7.5233,0;-2.5996,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,6.5181,0;-2.5996,6.5181,0;0,2.0104,0;-1.7321,6.0104,0;0,3.0104,0;-1.7321,5.0104,0;.866,3.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.7321,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,7.7739,0;-3.0322,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.2694,0;-3.0333,6.2694,0;
Duplicates	DB09096
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09096.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09096.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09096.sdf