CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04068 (4368)

Formula C₉H₁₃FN₂O₁₀P₂

MW 390.16

InChIKey WLQBZMZTRNPUDL-SJOURBQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.82

logP -0.6115

PSA 197

MR 73.8171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -568.02677

PM7_Total_Energy_ev -5428.88486

PM7_Electronic_Energy_ev -35471.71159

PM7_Dipole_Debye 4.76492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev -1.907

PM7_COSMO_Area_square_ang 322.2

PM7_COSMO_Volue_cubic_ang 367.74

PM7_Electron_Affinity_ev 1.907

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.964

PM7_Electronigativity_ev 5.964

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 4.3836943554350505

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

SMILES c1cn(c(=O)[nH]c1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)F

Canonical_SMILES F[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O

InChI 1/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/f/h11,15-16,18H

InChI_3D 1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

AuxInfo 1/1/N:1,2,5,9,6,7,3,8,4,22,10,11,12,13,14,17,18,15,19,20,16,21,23,24/E:(15,16,17)(18,19)/F:1,2,5,9,6,7,3,8,4,22,10,11,12,13,17,18,14,19,15,20,16,21,23,24/E:(15,16)/rA:37cCCCCCCCCCNNOOOOOOOOOOFPPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;d3;d4;;;s7s8;;;;s9;;s6;d14s17s18s21;d15s19s20s21;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s17;s18;s19;/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;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.28,4.0594,0;-3.2886,.5903,0;-.1273,2.406,0;-3.9149,3.69,0;-5.6494,2.6943,0;-4.6537,.9597,0;-2.9192,1.9554,0;-4.2843,2.3248,0;-.5285,4.6632,0;-4.7822,3.1921,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.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;-3.9137,4.19,0;-5.6507,2.1943,0;-4.655,.4597,0;

Duplicates DB04068

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04068.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04068.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04068.sdf

Formula	C₉H₁₃FN₂O₁₀P₂
MW	390.16
InChIKey	WLQBZMZTRNPUDL-SJOURBQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.82
logP	-0.6115
PSA	197
MR	73.8171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-568.02677
PM7_Total_Energy_ev	-5428.88486
PM7_Electronic_Energy_ev	-35471.71159
PM7_Dipole_Debye	4.76492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	-1.907
PM7_COSMO_Area_square_ang	322.2
PM7_COSMO_Volue_cubic_ang	367.74
PM7_Electron_Affinity_ev	1.907
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.964
PM7_Electronigativity_ev	5.964
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	4.3836943554350505
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
SMILES	c1cn(c(=O)[nH]c1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)F
Canonical_SMILES	F[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
InChI	1/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/f/h11,15-16,18H
InChI_3D	1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
AuxInfo	1/1/N:1,2,5,9,6,7,3,8,4,22,10,11,12,13,14,17,18,15,19,20,16,21,23,24/E:(15,16,17)(18,19)/F:1,2,5,9,6,7,3,8,4,22,10,11,12,13,17,18,14,19,15,20,16,21,23,24/E:(15,16)/rA:37cCCCCCCCCCNNOOOOOOOOOOFPPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;d3;d4;;;s7s8;;;;s9;;s6;d14s17s18s21;d15s19s20s21;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s17;s18;s19;/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;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.28,4.0594,0;-3.2886,.5903,0;-.1273,2.406,0;-3.9149,3.69,0;-5.6494,2.6943,0;-4.6537,.9597,0;-2.9192,1.9554,0;-4.2843,2.3248,0;-.5285,4.6632,0;-4.7822,3.1921,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.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;-3.9137,4.19,0;-5.6507,2.1943,0;-4.655,.4597,0;
Duplicates	DB04068
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04068.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04068.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04068.sdf