CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30804 (8948)

Formula C₈H₅O₄

MW 165.13

InChIKey QQVIHTHCMHWDBS-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 -184.29481

PM7_Total_Energy_ev -2233.40096

PM7_Electronic_Energy_ev -10127.06724

PM7_Dipole_Debye 13.36163

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.125

PM7_LUMO_Energy_ev 2.428

PM7_COSMO_Area_square_ang 181.2

PM7_COSMO_Volue_cubic_ang 179.41

PM7_Electron_Affinity_ev -2.428

PM7_Ionization_Energy_ev 5.125

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -1.3485

PM7_Electronigativity_ev 1.3485

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 0.24075893684628624

OPENEYE_Name 3-carboxybenzoate

SMILES c1cc(cc(c1)C(=O)O)C(=O)[O-]

Canonical_SMILES OC(=O)c1cccc(c1)C(=O)O

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

InChI_3D 1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)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:(2,3)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:1,3,2,4,6,5,8,7,12,11,9,10/E:(11,12)/rA:17nCCCCCCCCO-OOOHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;

Duplicates ChEBI30804

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30804.sdf

Formula	C₈H₅O₄
MW	165.13
InChIKey	QQVIHTHCMHWDBS-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	-184.29481
PM7_Total_Energy_ev	-2233.40096
PM7_Electronic_Energy_ev	-10127.06724
PM7_Dipole_Debye	13.36163
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.125
PM7_LUMO_Energy_ev	2.428
PM7_COSMO_Area_square_ang	181.2
PM7_COSMO_Volue_cubic_ang	179.41
PM7_Electron_Affinity_ev	-2.428
PM7_Ionization_Energy_ev	5.125
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-1.3485
PM7_Electronigativity_ev	1.3485
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	0.24075893684628624
OPENEYE_Name	3-carboxybenzoate
SMILES	c1cc(cc(c1)C(=O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cccc(c1)C(=O)O
InChI	1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1/fC8H5O4/h9H/q-1
InChI_3D	1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)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:(2,3)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:1,3,2,4,6,5,8,7,12,11,9,10/E:(11,12)/rA:17nCCCCCCCCO-OOOHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;
Duplicates	ChEBI30804
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30804.sdf