CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06236 (5744)

Formula C₉H₁₀FN₃O₃

MW 227.2

InChIKey HSBKFSPNDWWPSL-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -0.0083

PSA 90.37

MR 53.0082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.24041

PM7_Total_Energy_ev -3149.40404

PM7_Electronic_Energy_ev -17682.39632

PM7_Dipole_Debye 5.66087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 231.17

PM7_COSMO_Volue_cubic_ang 242.87

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 2.8754010148107514

OPENEYE_Name 4-amino-5-fluoro-1-[(2~{S},5~{R})-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one

SMILES C1=CC(OC1CO)n2cc(c(nc2=O)N)F

Canonical_SMILES Nc1nc(=O)n(cc1F)[C@H]1O[C@H](C=C1)CO

InChI 1/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/f/h11H2

InChI_3D 1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m1/s1

AuxInfo 1/1/N:1,2,3,9,7,4,8,5,6,16,12,10,11,15,13,14/F:m/rA:26cCCCCCCCCCNNNOOOFHHHHHHHHHH/rB:d1;;d3;s4;;s1;s2;s7;d5s6;s3s6s8;s5;d6;s7s8;s9;s4;s1;s2;s3;s7;s8;s9;s9;s12;s12;s15;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;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;3.8847,5.5495,0;-.8653,-.5012,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;3.7019,4.4465,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.6811,6.0062,0;

Duplicates DB06236;DB12470

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06236.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06236.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06236.sdf

Formula	C₉H₁₀FN₃O₃
MW	227.2
InChIKey	HSBKFSPNDWWPSL-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-0.0083
PSA	90.37
MR	53.0082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.24041
PM7_Total_Energy_ev	-3149.40404
PM7_Electronic_Energy_ev	-17682.39632
PM7_Dipole_Debye	5.66087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	231.17
PM7_COSMO_Volue_cubic_ang	242.87
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	2.8754010148107514
OPENEYE_Name	4-amino-5-fluoro-1-[(2~{S},5~{R})-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one
SMILES	C1=CC(OC1CO)n2cc(c(nc2=O)N)F
Canonical_SMILES	Nc1nc(=O)n(cc1F)[C@H]1O[C@H](C=C1)CO
InChI	1/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/f/h11H2
InChI_3D	1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m1/s1
AuxInfo	1/1/N:1,2,3,9,7,4,8,5,6,16,12,10,11,15,13,14/F:m/rA:26cCCCCCCCCCNNNOOOFHHHHHHHHHH/rB:d1;;d3;s4;;s1;s2;s7;d5s6;s3s6s8;s5;d6;s7s8;s9;s4;s1;s2;s3;s7;s8;s9;s9;s12;s12;s15;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;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;3.8847,5.5495,0;-.8653,-.5012,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;3.7019,4.4465,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.6811,6.0062,0;
Duplicates	DB06236;DB12470
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06236.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06236.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06236.sdf