CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191142 (105004)

Formula C₁₄H₁₀O₃

MW 226.23

InChIKey VSBFNCXKYIEYIS-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.0088

PSA 46.53

MR 62.5478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.25087

PM7_Total_Energy_ev -2740.12183

PM7_Electronic_Energy_ev -16974.78075

PM7_Dipole_Debye 2.09735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 237.51

PM7_COSMO_Volue_cubic_ang 258.68

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 2.483769019248396

OPENEYE_Name 9~{H}-xanthene-9-carboxylic acid

SMILES c1ccc2c(c1)C(c3ccccc3O2)C(=O)O

Canonical_SMILES OC(=O)C1c2ccccc2Oc2c1cccc2

InChI 1/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)/f/h15H

InChI_3D 1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,17,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;d13;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.4712,1.843,0;2.6012,.5067,0;.4871,1.6656,0;2.6038,-1.5046,0;1.8097,2.784,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;1.4868,3.1658,0;

Duplicates ChEBI191142

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191142.sdf

Formula	C₁₄H₁₀O₃
MW	226.23
InChIKey	VSBFNCXKYIEYIS-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.0088
PSA	46.53
MR	62.5478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.25087
PM7_Total_Energy_ev	-2740.12183
PM7_Electronic_Energy_ev	-16974.78075
PM7_Dipole_Debye	2.09735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	237.51
PM7_COSMO_Volue_cubic_ang	258.68
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	2.483769019248396
OPENEYE_Name	9~{H}-xanthene-9-carboxylic acid
SMILES	c1ccc2c(c1)C(c3ccccc3O2)C(=O)O
Canonical_SMILES	OC(=O)C1c2ccccc2Oc2c1cccc2
InChI	1/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)/f/h15H
InChI_3D	1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,17,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;d13;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.4712,1.843,0;2.6012,.5067,0;.4871,1.6656,0;2.6038,-1.5046,0;1.8097,2.784,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;1.4868,3.1658,0;
Duplicates	ChEBI191142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191142.sdf