CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19283 (7101)

Formula C₁₄H₉O₄

MW 241.22

InChIKey GWZCCUDJHOGOSO-ZOQFVFSHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

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 2.54

logP 2.75

PSA 74.6

MR 65.7966

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.33814

PM7_Total_Energy_ev -3024.34542

PM7_Electronic_Energy_ev -18797.54096

PM7_Dipole_Debye 8.55239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.796

PM7_LUMO_Energy_ev 2.646

PM7_COSMO_Area_square_ang 242.11

PM7_COSMO_Volue_cubic_ang 270.62

PM7_Electron_Affinity_ev -2.646

PM7_Ionization_Energy_ev 5.796

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -1.575

PM7_Electronigativity_ev 1.575

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 0.29384328358208955

OPENEYE_Name 2-(2-carboxyphenyl)benzoate

SMILES c1ccc(c(c1)c2ccccc2C(=O)O)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccccc1c1ccccc1C(=O)O

InChI 1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-1/fC14H9O4/h15H/q-1

InChI_3D 1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)

AuxInfo 1/1/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)/gE:(1,2)/F:2,1,4,3,6,5,8,7,10,9,12,11,14,13,18,17,15,16/E:(17,18)/rA:27nCCCCCCCCCCCCCCO-OOOHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;0,3.0104,0;3.2531,.8655,0;-.866,3.5104,0;.866,3.5104,0;2.3871,.3655,0;4.1191,.3655,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;4.1191,-.1345,0;

Duplicates ChEBI19283

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19283.sdf

Formula	C₁₄H₉O₄
MW	241.22
InChIKey	GWZCCUDJHOGOSO-ZOQFVFSHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
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	2.54
logP	2.75
PSA	74.6
MR	65.7966
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.33814
PM7_Total_Energy_ev	-3024.34542
PM7_Electronic_Energy_ev	-18797.54096
PM7_Dipole_Debye	8.55239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.796
PM7_LUMO_Energy_ev	2.646
PM7_COSMO_Area_square_ang	242.11
PM7_COSMO_Volue_cubic_ang	270.62
PM7_Electron_Affinity_ev	-2.646
PM7_Ionization_Energy_ev	5.796
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-1.575
PM7_Electronigativity_ev	1.575
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	0.29384328358208955
OPENEYE_Name	2-(2-carboxyphenyl)benzoate
SMILES	c1ccc(c(c1)c2ccccc2C(=O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccccc1c1ccccc1C(=O)O
InChI	1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-1/fC14H9O4/h15H/q-1
InChI_3D	1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)
AuxInfo	1/1/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)/gE:(1,2)/F:2,1,4,3,6,5,8,7,10,9,12,11,14,13,18,17,15,16/E:(17,18)/rA:27nCCCCCCCCCCCCCCO-OOOHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;0,3.0104,0;3.2531,.8655,0;-.866,3.5104,0;.866,3.5104,0;2.3871,.3655,0;4.1191,.3655,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;4.1191,-.1345,0;
Duplicates	ChEBI19283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19283.sdf