CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00432 (437)

Formula C₁₀H₁₁F₃N₂O₅

MW 296.21

InChIKey VSQQQLOSPVPRAZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP -0.8039

PSA 104.55

MR 58.1093

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.99978

PM7_Total_Energy_ev -4623.72563

PM7_Electronic_Energy_ev -27785.20563

PM7_Dipole_Debye 7.86442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.452

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 265.59

PM7_COSMO_Volue_cubic_ang 297.06

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 10.452

PM7_Energy_Gap_ev 9.334

PM7_Global_Hardness_ev 4.667

PM7_Global_Softness_ev 0.2142704092564817

PM7_Chemical_Potential_ev -5.785

PM7_Electronigativity_ev 5.785

PM7_Back_Donation_Energy_ev -1.16675

PM7_Electrophilicity_ev 3.5854108635097495

OPENEYE_Name 1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)C(F)(F)F

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F

InChI 1/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/f/h14H

InChI_3D 1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:5,1,9,2,6,7,8,3,4,10,18,19,20,11,12,17,16,13,14,15/E:(11,12,13)/F:m/E:m/rA:31cCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s2;s3s4;s1s4s8;d3;d4;s7s8;s6;s9;s10;s10;s10;s1;s5;s5;s6;s7;s8;s9;s9;s11;s16;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.3641,-1.3665,0;-1.3665,.3641,0;-1.7307,-1.0024,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates DB00432

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00432.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00432.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00432.sdf

Formula	C₁₀H₁₁F₃N₂O₅
MW	296.21
InChIKey	VSQQQLOSPVPRAZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	-0.8039
PSA	104.55
MR	58.1093
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.99978
PM7_Total_Energy_ev	-4623.72563
PM7_Electronic_Energy_ev	-27785.20563
PM7_Dipole_Debye	7.86442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.452
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	265.59
PM7_COSMO_Volue_cubic_ang	297.06
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	10.452
PM7_Energy_Gap_ev	9.334
PM7_Global_Hardness_ev	4.667
PM7_Global_Softness_ev	0.2142704092564817
PM7_Chemical_Potential_ev	-5.785
PM7_Electronigativity_ev	5.785
PM7_Back_Donation_Energy_ev	-1.16675
PM7_Electrophilicity_ev	3.5854108635097495
OPENEYE_Name	1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)C(F)(F)F
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
InChI	1/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/f/h14H
InChI_3D	1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:5,1,9,2,6,7,8,3,4,10,18,19,20,11,12,17,16,13,14,15/E:(11,12,13)/F:m/E:m/rA:31cCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s2;s3s4;s1s4s8;d3;d4;s7s8;s6;s9;s10;s10;s10;s1;s5;s5;s6;s7;s8;s9;s9;s11;s16;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.3641,-1.3665,0;-1.3665,.3641,0;-1.7307,-1.0024,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	DB00432
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00432.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00432.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00432.sdf