CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100265 (288)

Formula C₁₄H₈O₄

MW 240.21

InChIKey OCRPZVVAUXUZID-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.6444

PSA 67.51

MR 66.9493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.68477

PM7_Total_Energy_ev -3008.31008

PM7_Electronic_Energy_ev -18176.1246

PM7_Dipole_Debye 1.0571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 241.63

PM7_COSMO_Volue_cubic_ang 258.73

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.3985

PM7_Electronigativity_ev 5.3985

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.521909637462236

OPENEYE_Name 9-oxoxanthene-4-carboxylic acid

SMILES c1ccc2c(c1)c(=O)c3cccc(c3o2)C(=O)O

Canonical_SMILES OC(=O)c1cccc2c1oc1ccccc1c2=O

InChI 1/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17)/f/h16H

InChI_3D 1S/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,18,17/E:(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,18,16,17/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;d9s10;s8s9;s10;d13;d14;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s18;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3412,-2.5068,0;2.5985,1.5067,0;3.4746,-3.0059,0;2.6038,-1.5046,0;5.2067,-3.0077,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.2062,-3.5077,0;

Duplicates CHEMBL100265

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.sdf

Formula	C₁₄H₈O₄
MW	240.21
InChIKey	OCRPZVVAUXUZID-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.6444
PSA	67.51
MR	66.9493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.68477
PM7_Total_Energy_ev	-3008.31008
PM7_Electronic_Energy_ev	-18176.1246
PM7_Dipole_Debye	1.0571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	241.63
PM7_COSMO_Volue_cubic_ang	258.73
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.3985
PM7_Electronigativity_ev	5.3985
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.521909637462236
OPENEYE_Name	9-oxoxanthene-4-carboxylic acid
SMILES	c1ccc2c(c1)c(=O)c3cccc(c3o2)C(=O)O
Canonical_SMILES	OC(=O)c1cccc2c1oc1ccccc1c2=O
InChI	1/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17)/f/h16H
InChI_3D	1S/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,18,17/E:(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,18,16,17/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;d9s10;s8s9;s10;d13;d14;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s18;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3412,-2.5068,0;2.5985,1.5067,0;3.4746,-3.0059,0;2.6038,-1.5046,0;5.2067,-3.0077,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.2062,-3.5077,0;
Duplicates	CHEMBL100265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.sdf