CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12045 (9777)

Formula C₁₈H₂₆FN₃O₆

MW 399.42

InChIKey MLESJYFEMSJZLZ-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.7993

PSA 122.74

MR 98.2844

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.64904

PM7_Total_Energy_ev -5359.04124

PM7_Electronic_Energy_ev -44858.92983

PM7_Dipole_Debye 6.15946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 386.79

PM7_COSMO_Volue_cubic_ang 474.72

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 9.344

PM7_Global_Hardness_ev 4.672

PM7_Global_Softness_ev 0.21404109589041095

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.168

PM7_Electrophilicity_ev 2.693738120719178

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)COC(=O)C(C)C)OC(=O)C(C)C)(C)F

Canonical_SMILES O=C(C(C)C)O[C@@H]1[C@@H](COC(=O)C(C)C)O[C@H]([C@]1(C)F)n1ccc(nc1=O)N

InChI 1/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/f/h20H2

InChI_3D 1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1

AuxInfo 1/1/N:14,15,12,13,11,1,2,16,18,17,8,3,7,6,5,9,4,10,28,21,19,20,24,23,22,27,25,26/E:(1,2)(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;;s7s9;s10;;;;;s8;s5s12s13;s6s14s15;d3s4;s2s4s9;s3;d4;d5;d6;s8s9;s5s7;s6s16;s10;s1;s2;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s21;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.9049,7.0734,0;4.6344,4.4459,0;1.5273,4.7442,0;2.2693,4.074,0;.8674,3.2626,0;.6605,4.2426,0;-1.0042,3.7027,0;1.1259,8.4703,0;-.4919,7.2944,0;5.9995,4.8153,0;4.265,5.811,0;3.1366,3.5761,0;.317,7.8823,0;5.1323,5.3132,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8994,7.1782,0;5.1366,3.5811,0;1.8666,3.1583,0;.4984,6.1598,0;3.6344,4.4434,0;.2535,5.156,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,5.0785,0;2.563,4.4786,0;.3701,3.2107,0;-.8499,3.2271,0;-1.1584,4.1783,0;-1.4798,3.5484,0;.8319,8.8747,0;1.4199,8.0658,0;1.5304,8.7643,0;-.7859,7.6989,0;-.1979,6.89,0;-.8964,7.0004,0;5.7506,4.3817,0;6.2485,5.249,0;6.4332,4.5664,0;4.5139,6.2446,0;4.0161,5.3774,0;3.8314,6.0599,0;3.5702,3.3272,0;2.8877,3.1425,0;.023,8.2868,0;5.3812,5.7468,0;.4344,-1.7476,0;1.3004,-1.7476,0;

Duplicates DB12045

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12045.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12045.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12045.sdf

Formula	C₁₈H₂₆FN₃O₆
MW	399.42
InChIKey	MLESJYFEMSJZLZ-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.7993
PSA	122.74
MR	98.2844
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.64904
PM7_Total_Energy_ev	-5359.04124
PM7_Electronic_Energy_ev	-44858.92983
PM7_Dipole_Debye	6.15946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	386.79
PM7_COSMO_Volue_cubic_ang	474.72
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	9.344
PM7_Global_Hardness_ev	4.672
PM7_Global_Softness_ev	0.21404109589041095
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.168
PM7_Electrophilicity_ev	2.693738120719178
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)COC(=O)C(C)C)OC(=O)C(C)C)(C)F
Canonical_SMILES	O=C(C(C)C)O[C@@H]1[C@@H](COC(=O)C(C)C)O[C@H]([C@]1(C)F)n1ccc(nc1=O)N
InChI	1/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/f/h20H2
InChI_3D	1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1
AuxInfo	1/1/N:14,15,12,13,11,1,2,16,18,17,8,3,7,6,5,9,4,10,28,21,19,20,24,23,22,27,25,26/E:(1,2)(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;;s7s9;s10;;;;;s8;s5s12s13;s6s14s15;d3s4;s2s4s9;s3;d4;d5;d6;s8s9;s5s7;s6s16;s10;s1;s2;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s21;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.9049,7.0734,0;4.6344,4.4459,0;1.5273,4.7442,0;2.2693,4.074,0;.8674,3.2626,0;.6605,4.2426,0;-1.0042,3.7027,0;1.1259,8.4703,0;-.4919,7.2944,0;5.9995,4.8153,0;4.265,5.811,0;3.1366,3.5761,0;.317,7.8823,0;5.1323,5.3132,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8994,7.1782,0;5.1366,3.5811,0;1.8666,3.1583,0;.4984,6.1598,0;3.6344,4.4434,0;.2535,5.156,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,5.0785,0;2.563,4.4786,0;.3701,3.2107,0;-.8499,3.2271,0;-1.1584,4.1783,0;-1.4798,3.5484,0;.8319,8.8747,0;1.4199,8.0658,0;1.5304,8.7643,0;-.7859,7.6989,0;-.1979,6.89,0;-.8964,7.0004,0;5.7506,4.3817,0;6.2485,5.249,0;6.4332,4.5664,0;4.5139,6.2446,0;4.0161,5.3774,0;3.8314,6.0599,0;3.5702,3.3272,0;2.8877,3.1425,0;.023,8.2868,0;5.3812,5.7468,0;.4344,-1.7476,0;1.3004,-1.7476,0;
Duplicates	DB12045
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12045.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12045.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12045.sdf