CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12466_t0 (10228)

Formula C₅H₄FN₃O₂

MW 157.11

InChIKey ZCGNOVWYSGBHAU-KVPWAFIMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 0.1205

PSA 89.1

MR 32.1079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.04767

PM7_Total_Energy_ev -2282.45595

PM7_Electronic_Energy_ev -9834.09939

PM7_Dipole_Debye 3.26898

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 161.49

PM7_COSMO_Volue_cubic_ang 155.19

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -6.2065

PM7_Electronigativity_ev 6.2065

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 4.493251166452817

OPENEYE_Name 6-fluoro-3-hydroxy-pyrazine-2-carboxamide

SMILES c1c(nc(c(n1)O)C(=O)N)F

Canonical_SMILES Fc1cnc(c(n1)C(=O)N)O

InChI 1/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)/f/h11H,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;s1d3;d2s4;s5;d5;s3;s4;s1;s8;s8;s10;/rC:1.7348,0,0;0,1.0051,0;;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-1.732,1.0001,0;-.8704,2.5026,0;-.8653,-.5012,0;2.6023,1.5026,0;2.1675,-.2506,0;-1.7306,.5001,0;-2.1658,1.2488,0;-.8646,-1.0012,0;

Duplicates DB12466_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t0.sdf

Formula	C₅H₄FN₃O₂
MW	157.11
InChIKey	ZCGNOVWYSGBHAU-KVPWAFIMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	0.1205
PSA	89.1
MR	32.1079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.04767
PM7_Total_Energy_ev	-2282.45595
PM7_Electronic_Energy_ev	-9834.09939
PM7_Dipole_Debye	3.26898
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	161.49
PM7_COSMO_Volue_cubic_ang	155.19
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-6.2065
PM7_Electronigativity_ev	6.2065
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	4.493251166452817
OPENEYE_Name	6-fluoro-3-hydroxy-pyrazine-2-carboxamide
SMILES	c1c(nc(c(n1)O)C(=O)N)F
Canonical_SMILES	Fc1cnc(c(n1)C(=O)N)O
InChI	1/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)/f/h11H,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;s1d3;d2s4;s5;d5;s3;s4;s1;s8;s8;s10;/rC:1.7348,0,0;0,1.0051,0;;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-1.732,1.0001,0;-.8704,2.5026,0;-.8653,-.5012,0;2.6023,1.5026,0;2.1675,-.2506,0;-1.7306,.5001,0;-2.1658,1.2488,0;-.8646,-1.0012,0;
Duplicates	DB12466_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12466_t0.sdf