CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00322 (298)

Formula C₉H₁₁FN₂O₅

MW 246.2

InChIKey ODKNJVUHOIMIIZ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

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 -1.61

logP -1.6836

PSA 104.55

MR 53.0653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.97274

PM7_Total_Energy_ev -3568.52446

PM7_Electronic_Energy_ev -20772.07489

PM7_Dipole_Debye 6.98084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 238.98

PM7_COSMO_Volue_cubic_ang 258.93

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -5.273

PM7_Electronigativity_ev 5.273

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 3.029475811723687

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

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

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

InChI 1/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/f/h11H

InChI_3D 1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:5,1,9,2,6,7,8,3,4,17,10,11,16,15,12,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOFHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s3s4;s1s4s8;d3;d4;s7s8;s6;s9;s2;s1;s5;s5;s6;s7;s8;s9;s9;s10;s15;s16;/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;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.8653,-.5012,0;-.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 DB00322

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00322.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00322.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00322.sdf

Formula	C₉H₁₁FN₂O₅
MW	246.2
InChIKey	ODKNJVUHOIMIIZ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
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	-1.61
logP	-1.6836
PSA	104.55
MR	53.0653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.97274
PM7_Total_Energy_ev	-3568.52446
PM7_Electronic_Energy_ev	-20772.07489
PM7_Dipole_Debye	6.98084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	238.98
PM7_COSMO_Volue_cubic_ang	258.93
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-5.273
PM7_Electronigativity_ev	5.273
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	3.029475811723687
OPENEYE_Name	5-fluoro-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)F
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
InChI	1/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/f/h11H
InChI_3D	1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:5,1,9,2,6,7,8,3,4,17,10,11,16,15,12,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOFHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s3s4;s1s4s8;d3;d4;s7s8;s6;s9;s2;s1;s5;s5;s6;s7;s8;s9;s9;s10;s15;s16;/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;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.8653,-.5012,0;-.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	DB00322
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00322.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00322.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00322.sdf