CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03155 (3430)

Formula C₉H₁₂FN₂O₈P

MW 326.18

InChIKey IFIXUMAFUNKIAA-KRKNQDLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP -1.7577

PSA 160.89

MR 64.0686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.0206

PM7_Total_Energy_ev -4646.58323

PM7_Electronic_Energy_ev -29343.90356

PM7_Dipole_Debye 6.42928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 285.55

PM7_COSMO_Volue_cubic_ang 319.44

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -5.54

PM7_Electronigativity_ev 5.54

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 3.452373453318335

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)OP(=O)(O)O)F

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

InChI 1/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/f/h11,16-17H

InChI_3D 1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:1,2,9,7,3,6,5,8,4,20,10,11,16,12,13,14,17,18,15,19,21/E:(16,17,18)/F:1,2,9,7,3,6,5,8,4,20,10,11,16,12,13,17,18,14,15,19,21/E:(16,17)/rA:33cCCCCCCCCCNNOOOOOOOOFPHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;;s7s8;s9;;;s5;s6;d14s17s18s19;s1;s2;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.4123,7.0276,0;-.1318,2.4083,0;-2.9195,1.9549,0;1.0155,6.8067,0;2.6333,5.6308,0;1.2364,5.4098,0;2.0255,3.1841,0;1.8244,6.2187,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;-3.3519,2.206,0;1.0678,7.3039,0;2.5809,5.1335,0;

Duplicates DB03155

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03155.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03155.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03155.sdf

Formula	C₉H₁₂FN₂O₈P
MW	326.18
InChIKey	IFIXUMAFUNKIAA-KRKNQDLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	-1.7577
PSA	160.89
MR	64.0686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.0206
PM7_Total_Energy_ev	-4646.58323
PM7_Electronic_Energy_ev	-29343.90356
PM7_Dipole_Debye	6.42928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	285.55
PM7_COSMO_Volue_cubic_ang	319.44
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-5.54
PM7_Electronigativity_ev	5.54
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	3.452373453318335
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)OP(=O)(O)O)F
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)F)n1ccc(=O)[nH]c1=O
InChI	1/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/f/h11,16-17H
InChI_3D	1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,2,9,7,3,6,5,8,4,20,10,11,16,12,13,14,17,18,15,19,21/E:(16,17,18)/F:1,2,9,7,3,6,5,8,4,20,10,11,16,12,13,17,18,14,15,19,21/E:(16,17)/rA:33cCCCCCCCCCNNOOOOOOOOFPHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;;s7s8;s9;;;s5;s6;d14s17s18s19;s1;s2;s5;s6;s7;s8;s9;s9;s10;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.4123,7.0276,0;-.1318,2.4083,0;-2.9195,1.9549,0;1.0155,6.8067,0;2.6333,5.6308,0;1.2364,5.4098,0;2.0255,3.1841,0;1.8244,6.2187,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;-3.3519,2.206,0;1.0678,7.3039,0;2.5809,5.1335,0;
Duplicates	DB03155
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03155.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03155.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03155.sdf