CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193237 (2535713)

Formula C₇H₉FO₇P₂

MW 286.09

InChIKey BXUFLUUWBPMHPB-WZXCJNMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 0.2837

PSA 154.91

MR 54.385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.88494

PM7_Total_Energy_ev -3868.70635

PM7_Electronic_Energy_ev -21081.29724

PM7_Dipole_Debye 3.17618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 239.01

PM7_COSMO_Volue_cubic_ang 272.61

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 2.770209637188209

OPENEYE_Name [(2-fluorophenyl)-hydroxy-phosphono-methyl]phosphonic acid

SMILES c1ccc(c(c1)C(O)(P(=O)(O)O)P(=O)(O)O)F

Canonical_SMILES Fc1ccccc1C(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C7H9FO7P2/c8-6-4-2-1-3-5(6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H

InChI_3D 1S/C7H9FO7P2/c8-6-4-2-1-3-5(6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,10,8,11,12,9,13,14,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,4,5,6,7,15,10,11,12,8,13,14,9,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:26nCCCCCCCOOOOOOOFPPHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s7;;;;;s6;s7d8s11s12;s7d9s13s14;s1;s2;s3;s4;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;2.0156,1.0083,0;1.0207,2.7433,0;3.2531,2.8707,0;3.7506,2.0032,0;3.3805,.6382,0;2.7557,3.7382,0;1.3907,4.1082,0;0,3.0104,0;2.8831,1.5057,0;1.8882,3.2407,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6854,2.6194,0;4.1828,1.7519,0;3.1292,.206,0;2.7571,4.2382,0;1.642,4.5405,0;

Duplicates CHEMBL5193237

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193237.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193237.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193237.sdf

Formula	C₇H₉FO₇P₂
MW	286.09
InChIKey	BXUFLUUWBPMHPB-WZXCJNMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	0.2837
PSA	154.91
MR	54.385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.88494
PM7_Total_Energy_ev	-3868.70635
PM7_Electronic_Energy_ev	-21081.29724
PM7_Dipole_Debye	3.17618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	239.01
PM7_COSMO_Volue_cubic_ang	272.61
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	2.770209637188209
OPENEYE_Name	[(2-fluorophenyl)-hydroxy-phosphono-methyl]phosphonic acid
SMILES	c1ccc(c(c1)C(O)(P(=O)(O)O)P(=O)(O)O)F
Canonical_SMILES	Fc1ccccc1C(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C7H9FO7P2/c8-6-4-2-1-3-5(6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C7H9FO7P2/c8-6-4-2-1-3-5(6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,10,8,11,12,9,13,14,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,4,5,6,7,15,10,11,12,8,13,14,9,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:26nCCCCCCCOOOOOOOFPPHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s7;;;;;s6;s7d8s11s12;s7d9s13s14;s1;s2;s3;s4;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;2.0156,1.0083,0;1.0207,2.7433,0;3.2531,2.8707,0;3.7506,2.0032,0;3.3805,.6382,0;2.7557,3.7382,0;1.3907,4.1082,0;0,3.0104,0;2.8831,1.5057,0;1.8882,3.2407,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6854,2.6194,0;4.1828,1.7519,0;3.1292,.206,0;2.7571,4.2382,0;1.642,4.5405,0;
Duplicates	CHEMBL5193237
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193237.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193237.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193237.sdf