CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15427 (12458)

Formula C₉H₁₀FIN₂O₅

MW 372.09

InChIKey IPVFGAYTKQKGBM-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

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 -0.98

logP -1.2701

PSA 104.55

MR 65.8753

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.31123

PM7_Total_Energy_ev -3778.19307

PM7_Electronic_Energy_ev -22943.33918

PM7_Dipole_Debye 6.84292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 261.83

PM7_COSMO_Volue_cubic_ang 295.93

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.772611487333835

OPENEYE_Name 1-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)F)I

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

InChI 1/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/f/h12H

InChI_3D 1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1

AuxInfo 1/1/N:1,9,2,7,6,5,3,8,4,17,18,10,11,16,15,12,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOFIHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s9;s6;s2;s1;s5;s6;s7;s8;s9;s9;s10;s15;s16;/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;-.1318,2.4083,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;-.8653,-.5012,0;-.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;1.0331,5.8666,0;-3.3519,2.206,0;

Duplicates DB15427

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15427.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15427.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15427.sdf

Formula	C₉H₁₀FIN₂O₅
MW	372.09
InChIKey	IPVFGAYTKQKGBM-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
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	-0.98
logP	-1.2701
PSA	104.55
MR	65.8753
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.31123
PM7_Total_Energy_ev	-3778.19307
PM7_Electronic_Energy_ev	-22943.33918
PM7_Dipole_Debye	6.84292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	261.83
PM7_COSMO_Volue_cubic_ang	295.93
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.772611487333835
OPENEYE_Name	1-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)F)I
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cc(I)c(=O)[nH]c1=O
InChI	1/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/f/h12H
InChI_3D	1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1
AuxInfo	1/1/N:1,9,2,7,6,5,3,8,4,17,18,10,11,16,15,12,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOFIHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s9;s6;s2;s1;s5;s6;s7;s8;s9;s9;s10;s15;s16;/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;-.1318,2.4083,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;-.8653,-.5012,0;-.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;1.0331,5.8666,0;-3.3519,2.206,0;
Duplicates	DB15427
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15427.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15427.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15427.sdf