CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09010 (8652)

Formula C₁₁H₁₆FN₃O₃

MW 257.27

InChIKey AOCCBINRVIKJHY-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.2046

PSA 83.96

MR 64.7754

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.14475

PM7_Total_Energy_ev -3478.46455

PM7_Electronic_Energy_ev -21170.49804

PM7_Dipole_Debye 3.70299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.189

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 285.36

PM7_COSMO_Volue_cubic_ang 299.31

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 10.189

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -5.6595

PM7_Electronigativity_ev 5.6595

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 3.5357037476542663

OPENEYE_Name 5-fluoro-~{N}-hexyl-2,4-dioxo-pyrimidine-1-carboxamide

SMILES c1c(c(=O)[nH]c(=O)n1C(=O)NCCCCCC)F

Canonical_SMILES CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O

InChI 1/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)/f/h13-14H

InChI_3D 1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)

AuxInfo 1/1/N:6,7,8,9,10,11,1,2,3,5,4,18,14,12,13,15,17,16/F:m/rA:34nCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s7;s8;s9;s10;s3s4;s1s4s5;s5s11;d3;d4;d5;s2;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.0014,7.0126,0;1.0014,7.0126,0;.0014,7.0126,0;.0014,6.0126,0;.0014,5.0126,0;.0014,4.0126,0;1.7348,0,0;.8674,1.5126,0;.0014,3.0126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,3.0126,0;-.8653,-.5012,0;-.4337,1.2538,0;2.0014,7.5126,0;2.0014,6.5126,0;2.5014,7.0126,0;1.0014,6.5126,0;1.0014,7.5126,0;-.4986,7.0126,0;.0014,7.5126,0;.5014,6.0126,0;-.4986,6.0126,0;.5014,5.0126,0;-.4986,5.0126,0;.5014,4.0126,0;-.4986,4.0126,0;2.1675,-.2506,0;-.4316,2.7626,0;

Duplicates DB09010

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09010.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09010.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09010.sdf

Formula	C₁₁H₁₆FN₃O₃
MW	257.27
InChIKey	AOCCBINRVIKJHY-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.2046
PSA	83.96
MR	64.7754
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.14475
PM7_Total_Energy_ev	-3478.46455
PM7_Electronic_Energy_ev	-21170.49804
PM7_Dipole_Debye	3.70299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.189
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	285.36
PM7_COSMO_Volue_cubic_ang	299.31
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	10.189
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-5.6595
PM7_Electronigativity_ev	5.6595
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	3.5357037476542663
OPENEYE_Name	5-fluoro-~{N}-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
SMILES	c1c(c(=O)[nH]c(=O)n1C(=O)NCCCCCC)F
Canonical_SMILES	CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChI	1/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)/f/h13-14H
InChI_3D	1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
AuxInfo	1/1/N:6,7,8,9,10,11,1,2,3,5,4,18,14,12,13,15,17,16/F:m/rA:34nCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s6;s7;s8;s9;s10;s3s4;s1s4s5;s5s11;d3;d4;d5;s2;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.0014,7.0126,0;1.0014,7.0126,0;.0014,7.0126,0;.0014,6.0126,0;.0014,5.0126,0;.0014,4.0126,0;1.7348,0,0;.8674,1.5126,0;.0014,3.0126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,3.0126,0;-.8653,-.5012,0;-.4337,1.2538,0;2.0014,7.5126,0;2.0014,6.5126,0;2.5014,7.0126,0;1.0014,6.5126,0;1.0014,7.5126,0;-.4986,7.0126,0;.0014,7.5126,0;.5014,6.0126,0;-.4986,6.0126,0;.5014,5.0126,0;-.4986,5.0126,0;.5014,4.0126,0;-.4986,4.0126,0;2.1675,-.2506,0;-.4316,2.7626,0;
Duplicates	DB09010
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09010.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09010.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09010.sdf