CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12906 (10675)

Formula C₁₇H₂₅F₂N₃O₅

MW 389.4

InChIKey MEOYFIHNRBNEPI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.3571

PSA 113.68

MR 93.5763

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.02434

PM7_Total_Energy_ev -5392.62043

PM7_Electronic_Energy_ev -41166.34409

PM7_Dipole_Debye 5.1389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 392.85

PM7_COSMO_Volue_cubic_ang 450.78

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 3.1127619532885316

OPENEYE_Name ~{N}-[1-[(2~{R},4~{R},5~{R})-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]-2-propyl-pentanamide

SMILES c1cn(c(=O)nc1NC(=O)C(CCC)CCC)C2C(C(C(O2)CO)O)(F)F

Canonical_SMILES CCCC(C(=O)Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1(F)F)O)CO)CCC

InChI 1/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/f/h20H

InChI_3D 1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1

AuxInfo 1/1/N:10,11,13,14,15,16,1,2,12,17,7,3,6,5,8,4,9,26,27,20,18,19,25,24,22,21,23/E:(1,2)(3,4)(5,6)(18,19)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;s6s8;;;s7;s10;s11;s13;s14;s5s15s16;d3s4;s2s4s8;s3s5;d4;d5;s7s8;s6;s12;s9;s9;s1;s2;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s24;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;.2075,3.9942,0;-.5345,3.324,0;.8674,2.5126,0;1.0743,3.4926,0;4.7334,-2.9976,0;-1.2666,-2.9976,0;-2.0522,2.4528,0;3.7334,-2.9976,0;-.2666,-2.9976,0;2.7334,-2.9976,0;.7334,-2.9976,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5994,-1.4976,0;-.1318,2.4083,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;1.4813,4.406,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;-.8282,3.7286,0;1.3647,2.4607,0;4.7334,-2.4976,0;4.7334,-3.4976,0;5.2334,-2.9976,0;-1.2666,-2.4976,0;-1.2666,-3.4976,0;-1.7666,-2.9976,0;-2.3012,2.8864,0;-1.8033,2.0191,0;3.7334,-3.4976,0;3.7334,-2.4976,0;-.2666,-2.4976,0;-.2666,-3.4976,0;2.7334,-3.4976,0;2.7334,-2.4976,0;.7334,-2.4976,0;.7334,-3.4976,0;1.7334,-3.4976,0;.4344,-1.7476,0;1.0331,5.8666,0;-3.3519,2.206,0;

Duplicates DB12906

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12906.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12906.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12906.sdf

Formula	C₁₇H₂₅F₂N₃O₅
MW	389.4
InChIKey	MEOYFIHNRBNEPI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.3571
PSA	113.68
MR	93.5763
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.02434
PM7_Total_Energy_ev	-5392.62043
PM7_Electronic_Energy_ev	-41166.34409
PM7_Dipole_Debye	5.1389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	392.85
PM7_COSMO_Volue_cubic_ang	450.78
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	3.1127619532885316
OPENEYE_Name	~{N}-[1-[(2~{R},4~{R},5~{R})-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]-2-propyl-pentanamide
SMILES	c1cn(c(=O)nc1NC(=O)C(CCC)CCC)C2C(C(C(O2)CO)O)(F)F
Canonical_SMILES	CCCC(C(=O)Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1(F)F)O)CO)CCC
InChI	1/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/f/h20H
InChI_3D	1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1
AuxInfo	1/1/N:10,11,13,14,15,16,1,2,12,17,7,3,6,5,8,4,9,26,27,20,18,19,25,24,22,21,23/E:(1,2)(3,4)(5,6)(18,19)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;s6s8;;;s7;s10;s11;s13;s14;s5s15s16;d3s4;s2s4s8;s3s5;d4;d5;s7s8;s6;s12;s9;s9;s1;s2;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s24;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;.2075,3.9942,0;-.5345,3.324,0;.8674,2.5126,0;1.0743,3.4926,0;4.7334,-2.9976,0;-1.2666,-2.9976,0;-2.0522,2.4528,0;3.7334,-2.9976,0;-.2666,-2.9976,0;2.7334,-2.9976,0;.7334,-2.9976,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5994,-1.4976,0;-.1318,2.4083,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;1.4813,4.406,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;-.8282,3.7286,0;1.3647,2.4607,0;4.7334,-2.4976,0;4.7334,-3.4976,0;5.2334,-2.9976,0;-1.2666,-2.4976,0;-1.2666,-3.4976,0;-1.7666,-2.9976,0;-2.3012,2.8864,0;-1.8033,2.0191,0;3.7334,-3.4976,0;3.7334,-2.4976,0;-.2666,-2.4976,0;-.2666,-3.4976,0;2.7334,-3.4976,0;2.7334,-2.4976,0;.7334,-2.4976,0;.7334,-3.4976,0;1.7334,-3.4976,0;.4344,-1.7476,0;1.0331,5.8666,0;-3.3519,2.206,0;
Duplicates	DB12906
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12906.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12906.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12906.sdf