CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12947 (10711)

Formula C₉H₁₁FN₂O₅

MW 246.2

InChIKey ZWAOHEXOSAUJHY-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 3

Unbranched_Chain 1

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 -1.69

logP -1.6852

PSA 104.55

MR 53.0653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.67752

PM7_Total_Energy_ev -3568.66317

PM7_Electronic_Energy_ev -21040.85866

PM7_Dipole_Debye 7.84273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 235.42

PM7_COSMO_Volue_cubic_ang 257.55

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 3.0219596721131703

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

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

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

InChI 1/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/f/h11H

InChI_3D 1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1

AuxInfo 1/1/N:9,1,7,2,5,6,3,8,4,17,10,11,15,16,12,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOFHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s6;s2;s1;s5;s6;s7;s8;s9;s9;s9;s10;s15;s16;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;-.8653,-.5012,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;3.7019,4.4465,0;3.591,5.1449,0;2.1675,-.2506,0;.7017,5.8666,0;-1.3755,3.2875,0;

Duplicates DB12947

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12947.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12947.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12947.sdf

Formula	C₉H₁₁FN₂O₅
MW	246.2
InChIKey	ZWAOHEXOSAUJHY-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	3
Unbranched_Chain	1
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	-1.69
logP	-1.6852
PSA	104.55
MR	53.0653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.67752
PM7_Total_Energy_ev	-3568.66317
PM7_Electronic_Energy_ev	-21040.85866
PM7_Dipole_Debye	7.84273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	235.42
PM7_COSMO_Volue_cubic_ang	257.55
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	3.0219596721131703
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)C)O)O)F
Canonical_SMILES	C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(=O)[nH]c1=O
InChI	1/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/f/h11H
InChI_3D	1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1
AuxInfo	1/1/N:9,1,7,2,5,6,3,8,4,17,10,11,15,16,12,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOFHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s6;s2;s1;s5;s6;s7;s8;s9;s9;s9;s10;s15;s16;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;.4984,5.4098,0;-1.0042,2.9527,0;-.8653,-.5012,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;3.7019,4.4465,0;3.591,5.1449,0;2.1675,-.2506,0;.7017,5.8666,0;-1.3755,3.2875,0;
Duplicates	DB12947
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12947.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12947.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12947.sdf