CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03195 (3466)

Formula C₁₀H₁₄FN₂O₇P

MW 324.2

InChIKey GGCAVPJXJISBOA-HGJRRALPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP -0.4201

PSA 140.66

MR 67.8728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.29053

PM7_Total_Energy_ev -4501.69692

PM7_Electronic_Energy_ev -28896.58553

PM7_Dipole_Debye 6.02999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 291.47

PM7_COSMO_Volue_cubic_ang 331.59

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 3.0424834748680283

OPENEYE_Name [(2~{R},3~{S},5~{R})-3-fluoro-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

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

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

InChI 1/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/f/h12,16-17H

InChI_3D 1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:9,5,1,10,2,6,7,8,3,4,20,11,12,13,14,15,17,18,19,16,21/E:(16,17,18)/F:9,5,1,10,2,6,7,8,3,4,20,11,12,13,14,17,18,15,19,16,21/E:(16,17)/rA:35cCCCCCCCCCCNNOOOOOOOFPHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;;;s10;s6;d15s17s18s19;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s17;s18;/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;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-.5285,4.6632,0;-3.7865,1.4576,0;-.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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates DB03195

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03195.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03195.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03195.sdf

Formula	C₁₀H₁₄FN₂O₇P
MW	324.2
InChIKey	GGCAVPJXJISBOA-HGJRRALPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	-0.4201
PSA	140.66
MR	67.8728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.29053
PM7_Total_Energy_ev	-4501.69692
PM7_Electronic_Energy_ev	-28896.58553
PM7_Dipole_Debye	6.02999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	291.47
PM7_COSMO_Volue_cubic_ang	331.59
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	3.0424834748680283
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-fluoro-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)O)F)C
Canonical_SMILES	F[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/f/h12,16-17H
InChI_3D	1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:9,5,1,10,2,6,7,8,3,4,20,11,12,13,14,15,17,18,19,16,21/E:(16,17,18)/F:9,5,1,10,2,6,7,8,3,4,20,11,12,13,14,17,18,15,19,16,21/E:(16,17)/rA:35cCCCCCCCCCCNNOOOOOOOFPHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;d3;d4;;s7s8;;;s10;s6;d15s17s18s19;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s17;s18;/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;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-.5285,4.6632,0;-3.7865,1.4576,0;-.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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	DB03195
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03195.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03195.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03195.sdf