CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02966_p0 (3247)

Formula C₇H₈FN₃O₄

MW 217.16

InChIKey DBWPFHJYSTVBCZ-XIMAAISONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.14

logP -1.2121

PSA 118.18

MR 46.6359

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.7652

PM7_Total_Energy_ev -3173.68935

PM7_Electronic_Energy_ev -16828.16628

PM7_Dipole_Debye 3.35982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 212.51

PM7_COSMO_Volue_cubic_ang 227.35

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 3.344592786885246

OPENEYE_Name (2~{S})-2-amino-3-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)propanoic acid

SMILES c1c(c(=O)[nH]c(=O)n1CC(C(=O)O)N)F

Canonical_SMILES OC(=O)[C@H](Cn1cc(F)c(=O)[nH]c1=O)N

InChI 1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/f/h10,13H

InChI_3D 1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

AuxInfo 1/1/N:1,6,2,7,3,5,4,15,10,8,9,11,13,14,12/E:(13,14)/F:1,6,2,7,3,5,4,15,10,8,9,11,14,13,12/rA:23cCCCCCCCNNNOOOOFHHHHHHHH/rB:d1;s2;;;;s5s6;s3s4;s1s4s6;s7;d3;d4;d5;s5;s2;s1;s6;s6;s7;s8;s10;s10;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,4.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.6326,4.3786,0;-.6326,2.6466,0;-.8653,-.5012,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;2.1675,-.2506,0;.4344,4.7626,0;1.3004,4.7626,0;-1.1326,2.6466,0;

Duplicates DB02966_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02966_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02966_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02966_p0.sdf

Formula	C₇H₈FN₃O₄
MW	217.16
InChIKey	DBWPFHJYSTVBCZ-XIMAAISONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.14
logP	-1.2121
PSA	118.18
MR	46.6359
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.7652
PM7_Total_Energy_ev	-3173.68935
PM7_Electronic_Energy_ev	-16828.16628
PM7_Dipole_Debye	3.35982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	212.51
PM7_COSMO_Volue_cubic_ang	227.35
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	3.344592786885246
OPENEYE_Name	(2~{S})-2-amino-3-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)propanoic acid
SMILES	c1c(c(=O)[nH]c(=O)n1CC(C(=O)O)N)F
Canonical_SMILES	OC(=O)[C@H](Cn1cc(F)c(=O)[nH]c1=O)N
InChI	1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/f/h10,13H
InChI_3D	1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
AuxInfo	1/1/N:1,6,2,7,3,5,4,15,10,8,9,11,13,14,12/E:(13,14)/F:1,6,2,7,3,5,4,15,10,8,9,11,14,13,12/rA:23cCCCCCCCNNNOOOOFHHHHHHHH/rB:d1;s2;;;;s5s6;s3s4;s1s4s6;s7;d3;d4;d5;s5;s2;s1;s6;s6;s7;s8;s10;s10;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,4.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.6326,4.3786,0;-.6326,2.6466,0;-.8653,-.5012,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;2.1675,-.2506,0;.4344,4.7626,0;1.3004,4.7626,0;-1.1326,2.6466,0;
Duplicates	DB02966_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02966_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02966_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02966_p0.sdf