CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188003_s0 (2529943)

Formula C₁₃H₁₇FNO₁₄P₃

MW 523.2

InChIKey PSWXMDHYEXTXAO-FXPRVSLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.35

logP -0.4477

PSA 264.88

MR 101.448

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -751.42

PM7_Total_Energy_ev -7146.03111

PM7_Electronic_Energy_ev -57631.36875

PM7_Dipole_Debye 7.75834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 386.17

PM7_COSMO_Volue_cubic_ang 508.74

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.4765

PM7_Electronigativity_ev 5.4765

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 4.0339007733692

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{S})-5-[(3~{R})-2,6-dioxo-3~{H}-pyridin-3-yl]-4-ethynyl-2-fluoro-4-hydroxy-3-methyl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

SMILES C#CC1(C(C(OC1C2C=CC(=O)NC2=O)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)C)O

Canonical_SMILES C#C[C@@]1(O)[C@@H](O[C@]([C@H]1C)(F)CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)[C@H]1C=CC(=O)NC1=O

InChI 1/C13H17FNO14P3/c1-3-12(18)7(2)13(14,27-10(12)8-4-5-9(16)15-11(8)17)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-5,7-8,10,18H,6H2,2H3,(H,22,23)(H,24,25)(H,15,16,17)(H2,19,20,21)/f/h15,19-20,22,24H

InChI_3D 1S/C13H17FNO14P3/c1-3-12(18)7(2)13(14,27-10(12)8-4-5-9(16)15-11(8)17)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-5,7-8,10,18H,6H2,2H3,(H,22,23)(H,24,25)(H,15,16,17)(H2,19,20,21)/t7-,8+,10-,12-,13+/m0/s1

AuxInfo 1/1/N:1,12,2,4,3,13,8,7,5,9,6,10,11,29,14,15,16,21,17,22,23,18,24,19,25,26,20,27,28,30,31,32/E:(19,20,21)(22,23)(24,25)/F:1,12,2,4,3,13,8,7,5,9,6,10,11,29,14,15,16,21,22,23,17,24,18,25,19,26,20,27,28,30,31,32/E:(19,20)/rA:49cCCCCCCCCCCCCCNOOOOOOOOOOOOOOFPPPHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4s6;;s7;s2s8s9;s8;s8;s11;s5s6;d5;d6;;;;s9s11;s10;;;;;s13;;;s11;d17s22s23s27;d18s24s26s28;d19s25s27s28;s1;s3;s4;s7;s8;s9;s12;s12;s12;s13;s13;s14;s21;s22;s23;s24;s25;/rC:-1.1468,-2.2322,0;-.1474,-2.1987,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5874,-2.3169,0;1.4629,-1.1481,0;1.6017,-2.14,0;3.0572,-1.4342,0;2.1015,-3.9981,0;4.5057,-2.4162,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;9.7665,-3.5667,0;5.5999,-4.3663,0;7.8446,-1.0555,0;2.3669,-.7101,0;1.5297,-3.1374,0;9.5,-2.1779,0;8.3776,-3.8333,0;6.9887,-4.0998,0;6.4557,-1.322,0;5.3334,-2.9774,0;8.1111,-2.4444,0;6.7222,-2.7109,0;3.7034,-.671,0;8.9388,-3.0056,0;6.161,-3.5386,0;7.2834,-1.8832,0;-1.6465,-2.2489,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;3.0508,-2.5048,0;.9776,-1.2685,0;1.6211,-3.8592,0;2.5818,-4.1369,0;1.9626,-4.4784,0;4.2251,-2.8301,0;4.7862,-2.0024,0;0,2.5104,0;1.0798,-3.3556,0;9.9987,-2.2139,0;8.5957,-4.2832,0;6.9527,-4.5985,0;6.4918,-.8233,0;

Duplicates CHEMBL5188003_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188003_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188003_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188003_s0.sdf

Formula	C₁₃H₁₇FNO₁₄P₃
MW	523.2
InChIKey	PSWXMDHYEXTXAO-FXPRVSLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.35
logP	-0.4477
PSA	264.88
MR	101.448
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-751.42
PM7_Total_Energy_ev	-7146.03111
PM7_Electronic_Energy_ev	-57631.36875
PM7_Dipole_Debye	7.75834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	386.17
PM7_COSMO_Volue_cubic_ang	508.74
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.4765
PM7_Electronigativity_ev	5.4765
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	4.0339007733692
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{S})-5-[(3~{R})-2,6-dioxo-3~{H}-pyridin-3-yl]-4-ethynyl-2-fluoro-4-hydroxy-3-methyl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
SMILES	C#CC1(C(C(OC1C2C=CC(=O)NC2=O)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)C)O
Canonical_SMILES	C#C[C@@]1(O)[C@@H](O[C@]([C@H]1C)(F)CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)[C@H]1C=CC(=O)NC1=O
InChI	1/C13H17FNO14P3/c1-3-12(18)7(2)13(14,27-10(12)8-4-5-9(16)15-11(8)17)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-5,7-8,10,18H,6H2,2H3,(H,22,23)(H,24,25)(H,15,16,17)(H2,19,20,21)/f/h15,19-20,22,24H
InChI_3D	1S/C13H17FNO14P3/c1-3-12(18)7(2)13(14,27-10(12)8-4-5-9(16)15-11(8)17)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-5,7-8,10,18H,6H2,2H3,(H,22,23)(H,24,25)(H,15,16,17)(H2,19,20,21)/t7-,8+,10-,12-,13+/m0/s1
AuxInfo	1/1/N:1,12,2,4,3,13,8,7,5,9,6,10,11,29,14,15,16,21,17,22,23,18,24,19,25,26,20,27,28,30,31,32/E:(19,20,21)(22,23)(24,25)/F:1,12,2,4,3,13,8,7,5,9,6,10,11,29,14,15,16,21,22,23,17,24,18,25,19,26,20,27,28,30,31,32/E:(19,20)/rA:49cCCCCCCCCCCCCCNOOOOOOOOOOOOOOFPPPHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4s6;;s7;s2s8s9;s8;s8;s11;s5s6;d5;d6;;;;s9s11;s10;;;;;s13;;;s11;d17s22s23s27;d18s24s26s28;d19s25s27s28;s1;s3;s4;s7;s8;s9;s12;s12;s12;s13;s13;s14;s21;s22;s23;s24;s25;/rC:-1.1468,-2.2322,0;-.1474,-2.1987,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5874,-2.3169,0;1.4629,-1.1481,0;1.6017,-2.14,0;3.0572,-1.4342,0;2.1015,-3.9981,0;4.5057,-2.4162,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;9.7665,-3.5667,0;5.5999,-4.3663,0;7.8446,-1.0555,0;2.3669,-.7101,0;1.5297,-3.1374,0;9.5,-2.1779,0;8.3776,-3.8333,0;6.9887,-4.0998,0;6.4557,-1.322,0;5.3334,-2.9774,0;8.1111,-2.4444,0;6.7222,-2.7109,0;3.7034,-.671,0;8.9388,-3.0056,0;6.161,-3.5386,0;7.2834,-1.8832,0;-1.6465,-2.2489,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;3.0508,-2.5048,0;.9776,-1.2685,0;1.6211,-3.8592,0;2.5818,-4.1369,0;1.9626,-4.4784,0;4.2251,-2.8301,0;4.7862,-2.0024,0;0,2.5104,0;1.0798,-3.3556,0;9.9987,-2.2139,0;8.5957,-4.2832,0;6.9527,-4.5985,0;6.4918,-.8233,0;
Duplicates	CHEMBL5188003_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188003_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188003_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188003_s0.sdf