CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01101 (1287)

Formula C₁₅H₂₂FN₃O₆

MW 359.36

InChIKey GAGWJHPBXLXJQN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.8332

PSA 122.91

MR 85.2543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.27526

PM7_Total_Energy_ev -4935.52576

PM7_Electronic_Energy_ev -35215.25052

PM7_Dipole_Debye 7.00769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 369.29

PM7_COSMO_Volue_cubic_ang 399.6

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -5.588

PM7_Electronigativity_ev 5.588

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 3.5006439461883407

OPENEYE_Name pentyl ~{N}-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-2-oxo-pyrimidin-4-yl]carbamate

SMILES c1c(c(nc(=O)n1C2C(C(C(O2)C)O)O)NC(=O)OCCCCC)F

Canonical_SMILES CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C

InChI 1/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/f/h18H

InChI_3D 1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1

AuxInfo 1/1/N:11,10,12,13,14,15,1,8,2,6,7,3,9,4,5,25,16,18,17,22,23,19,20,24,21/F:m/rA:47cCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;s8;;s11;s12;s13;s14;d3s4;s1s4s9;s3s5;d4;d5;s8s9;s6;s7;s5s15;s2;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s22;s23;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;-4.3288,-5.4976,0;-3.4627,-4.9976,0;-2.5967,-4.4976,0;-1.7307,-3.9976,0;-.8647,-3.4976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8647,-1.4976,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;.0014,-2.9976,0;-.8653,-.5012,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;3.7019,4.4465,0;3.591,5.1449,0;-4.5788,-5.0646,0;-4.0788,-5.9306,0;-4.7618,-5.7476,0;-3.2127,-5.4306,0;-3.7127,-4.5646,0;-2.8467,-4.0646,0;-2.3467,-4.9306,0;-1.9807,-3.5646,0;-1.4807,-4.4306,0;-1.1147,-3.0646,0;-.6147,-3.9306,0;1.3004,-1.7476,0;.7017,5.8666,0;-1.3755,3.2875,0;

Duplicates DB01101

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01101.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01101.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01101.sdf

Formula	C₁₅H₂₂FN₃O₆
MW	359.36
InChIKey	GAGWJHPBXLXJQN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.8332
PSA	122.91
MR	85.2543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.27526
PM7_Total_Energy_ev	-4935.52576
PM7_Electronic_Energy_ev	-35215.25052
PM7_Dipole_Debye	7.00769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	369.29
PM7_COSMO_Volue_cubic_ang	399.6
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-5.588
PM7_Electronigativity_ev	5.588
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	3.5006439461883407
OPENEYE_Name	pentyl ~{N}-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-2-oxo-pyrimidin-4-yl]carbamate
SMILES	c1c(c(nc(=O)n1C2C(C(C(O2)C)O)O)NC(=O)OCCCCC)F
Canonical_SMILES	CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C
InChI	1/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/f/h18H
InChI_3D	1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
AuxInfo	1/1/N:11,10,12,13,14,15,1,8,2,6,7,3,9,4,5,25,16,18,17,22,23,19,20,24,21/F:m/rA:47cCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s6;s7;s8;;s11;s12;s13;s14;d3s4;s1s4s9;s3s5;d4;d5;s8s9;s6;s7;s5s15;s2;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s22;s23;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;-4.3288,-5.4976,0;-3.4627,-4.9976,0;-2.5967,-4.4976,0;-1.7307,-3.9976,0;-.8647,-3.4976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8647,-1.4976,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;.0014,-2.9976,0;-.8653,-.5012,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;3.7019,4.4465,0;3.591,5.1449,0;-4.5788,-5.0646,0;-4.0788,-5.9306,0;-4.7618,-5.7476,0;-3.2127,-5.4306,0;-3.7127,-4.5646,0;-2.8467,-4.0646,0;-2.3467,-4.9306,0;-1.9807,-3.5646,0;-1.4807,-4.4306,0;-1.1147,-3.0646,0;-.6147,-3.9306,0;1.3004,-1.7476,0;.7017,5.8666,0;-1.3755,3.2875,0;
Duplicates	DB01101
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01101.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01101.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01101.sdf