CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12466_t1 (10229)

Formula C₅H₄FN₃O₂

MW 157.11

InChIKey ZCGNOVWYSGBHAU-XLKFYZMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP -0.2918

PSA 88.84

MR 32.9106

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.60066

PM7_Total_Energy_ev -2282.38212

PM7_Electronic_Energy_ev -9766.70897

PM7_Dipole_Debye 4.7729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 164.88

PM7_COSMO_Volue_cubic_ang 158.57

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.8035

PM7_Electronigativity_ev 5.8035

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 4.0899346994535515

OPENEYE_Name 5-fluoro-2-oxo-1~{H}-pyrazine-3-carboxamide

SMILES c1c(nc(c(=O)[nH]1)C(=O)N)F

Canonical_SMILES Fc1c[nH]c(=O)c(n1)C(=O)N

InChI 1/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)/f/h8H,7H2

InChI_3D 1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)

AuxInfo 1/1/N:1,4,2,5,3,11,8,6,7,9,10/F:m/rA:15nCCCCCNNNOOFHHHH/rB:;s2;d1;s2;s1s3;d2s4;s5;d5;d3;s4;s1;s6;s8;s8;/rC:1.7348,0,0;0,-1.0051,0;;1.7348,-1.0051,0;-.8653,-1.5063,0;.8674,.5075,0;.8674,-1.5027,0;-.864,-2.5063,0;-1.732,-1.0075,0;-.8675,.4975,0;2.6001,-1.5063,0;2.1685,.2487,0;.8674,1.0075,0;-.4306,-2.7557,0;-1.2966,-2.7569,0;

Duplicates DB12466_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t1.sdf

Formula	C₅H₄FN₃O₂
MW	157.11
InChIKey	ZCGNOVWYSGBHAU-XLKFYZMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	-0.2918
PSA	88.84
MR	32.9106
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.60066
PM7_Total_Energy_ev	-2282.38212
PM7_Electronic_Energy_ev	-9766.70897
PM7_Dipole_Debye	4.7729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	164.88
PM7_COSMO_Volue_cubic_ang	158.57
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.8035
PM7_Electronigativity_ev	5.8035
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	4.0899346994535515
OPENEYE_Name	5-fluoro-2-oxo-1~{H}-pyrazine-3-carboxamide
SMILES	c1c(nc(c(=O)[nH]1)C(=O)N)F
Canonical_SMILES	Fc1c[nH]c(=O)c(n1)C(=O)N
InChI	1/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)/f/h8H,7H2
InChI_3D	1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)
AuxInfo	1/1/N:1,4,2,5,3,11,8,6,7,9,10/F:m/rA:15nCCCCCNNNOOFHHHH/rB:;s2;d1;s2;s1s3;d2s4;s5;d5;d3;s4;s1;s6;s8;s8;/rC:1.7348,0,0;0,-1.0051,0;;1.7348,-1.0051,0;-.8653,-1.5063,0;.8674,.5075,0;.8674,-1.5027,0;-.864,-2.5063,0;-1.732,-1.0075,0;-.8675,.4975,0;2.6001,-1.5063,0;2.1685,.2487,0;.8674,1.0075,0;-.4306,-2.7557,0;-1.2966,-2.7569,0;
Duplicates	DB12466_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t1.sdf