CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16150 (5424)

Formula C₇H₅O₂

MW 121.12

InChIKey WPYMKLBDIGXBTP-IPVROQSMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.3848

PSA 37.3

MR 33.4013

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.63359

PM7_Total_Energy_ev -1519.3837

PM7_Electronic_Energy_ev -6283.06462

PM7_Dipole_Debye 10.09387

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -4.805

PM7_LUMO_Energy_ev 3.602

PM7_COSMO_Area_square_ang 149.42

PM7_COSMO_Volue_cubic_ang 142.9

PM7_Electron_Affinity_ev -3.602

PM7_Ionization_Energy_ev 4.805

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -0.6015

PM7_Electronigativity_ev 0.6015

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 0.043035833234209585

OPENEYE_Name benzoate

SMILES c1ccc(cc1)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccccc1

InChI 1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1/fC7H5O2/q-1

InChI_3D 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:14nCCCCCCCO-OHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI16150;ChEBI32140_m2;ChEBI113455_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16150.sdf

Formula	C₇H₅O₂
MW	121.12
InChIKey	WPYMKLBDIGXBTP-IPVROQSMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.3848
PSA	37.3
MR	33.4013
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.63359
PM7_Total_Energy_ev	-1519.3837
PM7_Electronic_Energy_ev	-6283.06462
PM7_Dipole_Debye	10.09387
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-4.805
PM7_LUMO_Energy_ev	3.602
PM7_COSMO_Area_square_ang	149.42
PM7_COSMO_Volue_cubic_ang	142.9
PM7_Electron_Affinity_ev	-3.602
PM7_Ionization_Energy_ev	4.805
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-0.6015
PM7_Electronigativity_ev	0.6015
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	0.043035833234209585
OPENEYE_Name	benzoate
SMILES	c1ccc(cc1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccccc1
InChI	1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1/fC7H5O2/q-1
InChI_3D	1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:14nCCCCCCCO-OHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI16150;ChEBI32140_m2;ChEBI113455_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16150.sdf