CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30800 (8944)

Formula C₈H₅O₄

MW 165.13

InChIKey XNGIFLGASWRNHJ-LAJGZTPONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.083

PSA 74.6

MR 40.3606

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.68401

PM7_Total_Energy_ev -2233.60649

PM7_Electronic_Energy_ev -10496.47625

PM7_Dipole_Debye 8.52501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.972

PM7_LUMO_Energy_ev 2.671

PM7_COSMO_Area_square_ang 174.11

PM7_COSMO_Volue_cubic_ang 174.84

PM7_Electron_Affinity_ev -2.671

PM7_Ionization_Energy_ev 5.972

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -1.6505

PM7_Electronigativity_ev 1.6505

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 0.31518572833506886

OPENEYE_Name 2-carboxybenzoate

SMILES c1ccc(c(c1)C(=O)[O-])C(=O)O

Canonical_SMILES OC(=O)c1ccccc1C(=O)O

InChI 1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1/fC8H5O4/h9H/q-1

InChI_3D 1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:2,1,4,3,6,5,8,7,12,11,9,10/E:(11,12)/rA:17nCCCCCCCCO-OOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;

Duplicates ChEBI30800

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30800.sdf

Formula	C₈H₅O₄
MW	165.13
InChIKey	XNGIFLGASWRNHJ-LAJGZTPONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.083
PSA	74.6
MR	40.3606
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.68401
PM7_Total_Energy_ev	-2233.60649
PM7_Electronic_Energy_ev	-10496.47625
PM7_Dipole_Debye	8.52501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.972
PM7_LUMO_Energy_ev	2.671
PM7_COSMO_Area_square_ang	174.11
PM7_COSMO_Volue_cubic_ang	174.84
PM7_Electron_Affinity_ev	-2.671
PM7_Ionization_Energy_ev	5.972
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-1.6505
PM7_Electronigativity_ev	1.6505
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	0.31518572833506886
OPENEYE_Name	2-carboxybenzoate
SMILES	c1ccc(c(c1)C(=O)[O-])C(=O)O
Canonical_SMILES	OC(=O)c1ccccc1C(=O)O
InChI	1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1/fC8H5O4/h9H/q-1
InChI_3D	1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:2,1,4,3,6,5,8,7,12,11,9,10/E:(11,12)/rA:17nCCCCCCCCO-OOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;
Duplicates	ChEBI30800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30800.sdf