CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23837 (7437)

Formula C₁₄H₁₀O₄

MW 242.23

InChIKey GWZCCUDJHOGOSO-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.75

PSA 74.6

MR 65.7966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.52026

PM7_Total_Energy_ev -3035.76907

PM7_Electronic_Energy_ev -18999.061

PM7_Dipole_Debye 2.06528

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 244.92

PM7_COSMO_Volue_cubic_ang 275.8

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 3.013655109489051

OPENEYE_Name 2-(2-carboxyphenyl)benzoic acid

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)/f/h15,17H

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:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,18,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;d13;d14;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;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;2.3871,.3655,0;-.866,3.5104,0;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;-.866,4.0104,0;4.1191,-.1345,0;

Duplicates ChEBI23837

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23837.sdf

Formula	C₁₄H₁₀O₄
MW	242.23
InChIKey	GWZCCUDJHOGOSO-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.75
PSA	74.6
MR	65.7966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.52026
PM7_Total_Energy_ev	-3035.76907
PM7_Electronic_Energy_ev	-18999.061
PM7_Dipole_Debye	2.06528
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	244.92
PM7_COSMO_Volue_cubic_ang	275.8
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	3.013655109489051
OPENEYE_Name	2-(2-carboxyphenyl)benzoic acid
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)/f/h15,17H
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:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,18,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;d13;d14;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;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;2.3871,.3655,0;-.866,3.5104,0;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;-.866,4.0104,0;4.1191,-.1345,0;
Duplicates	ChEBI23837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23837.sdf