CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104101 (4239)

Formula C₁₀H₄F₂O₅

MW 242.14

InChIKey VYNDHICBIRRPFP-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.475

PSA 87.74

MR 51.3823

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.38022

PM7_Total_Energy_ev -3689.13193

PM7_Electronic_Energy_ev -18658.61671

PM7_Dipole_Debye 2.78404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.212

PM7_LUMO_Energy_ev -2.106

PM7_COSMO_Area_square_ang 222.86

PM7_COSMO_Volue_cubic_ang 230.81

PM7_Electron_Affinity_ev 2.106

PM7_Ionization_Energy_ev 10.212

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -6.159

PM7_Electronigativity_ev 6.159

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 4.679654700222057

OPENEYE_Name 6,8-difluoro-7-hydroxy-2-oxo-chromene-3-carboxylic acid

SMILES c1c2c(c(c(c1F)O)F)oc(=O)c(c2)C(=O)O

Canonical_SMILES Fc1cc2cc(C(=O)O)c(=O)oc2c(c1O)F

InChI 1/C10H4F2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)/f/h14H

InChI_3D 1S/C10H4F2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)

AuxInfo 1/1/N:7,1,2,8,5,6,4,3,10,9,16,17,14,12,15,11,13/E:(14,15)/F:7,1,2,8,5,6,4,3,10,9,16,17,14,15,12,11,13/rA:21nCCCCCCCCCCOOOOOFFHHHH/rB:d1;s2;;s1d4;d3s4;s2;d7;s8;s8;d9;d10;s3s9;s4;s10;s5;s6;s1;s7;s14;s15;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3408,-.5059,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2081,-.0082,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;2.6012,-1.0032,0;-1.2998,1.2518,0;5.6405,-.2594,0;

Duplicates CHEMBL104101

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104101.sdf

Formula	C₁₀H₄F₂O₅
MW	242.14
InChIKey	VYNDHICBIRRPFP-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.475
PSA	87.74
MR	51.3823
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.38022
PM7_Total_Energy_ev	-3689.13193
PM7_Electronic_Energy_ev	-18658.61671
PM7_Dipole_Debye	2.78404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.212
PM7_LUMO_Energy_ev	-2.106
PM7_COSMO_Area_square_ang	222.86
PM7_COSMO_Volue_cubic_ang	230.81
PM7_Electron_Affinity_ev	2.106
PM7_Ionization_Energy_ev	10.212
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-6.159
PM7_Electronigativity_ev	6.159
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	4.679654700222057
OPENEYE_Name	6,8-difluoro-7-hydroxy-2-oxo-chromene-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)O)F)oc(=O)c(c2)C(=O)O
Canonical_SMILES	Fc1cc2cc(C(=O)O)c(=O)oc2c(c1O)F
InChI	1/C10H4F2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)/f/h14H
InChI_3D	1S/C10H4F2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)
AuxInfo	1/1/N:7,1,2,8,5,6,4,3,10,9,16,17,14,12,15,11,13/E:(14,15)/F:7,1,2,8,5,6,4,3,10,9,16,17,14,15,12,11,13/rA:21nCCCCCCCCCCOOOOOFFHHHH/rB:d1;s2;;s1d4;d3s4;s2;d7;s8;s8;d9;d10;s3s9;s4;s10;s5;s6;s1;s7;s14;s15;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3408,-.5059,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2081,-.0082,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;2.6012,-1.0032,0;-1.2998,1.2518,0;5.6405,-.2594,0;
Duplicates	CHEMBL104101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104101.sdf