CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00339 (318)

Formula C₅H₅N₃O

MW 123.11

InChIKey IPEHBUMCGVEMRF-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.2758

PSA 68.87

MR 30.1269

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.51997

PM7_Total_Energy_ev -1535.13814

PM7_Electronic_Energy_ev -6570.71788

PM7_Dipole_Debye 4.08284

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.508

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 147.23

PM7_COSMO_Volue_cubic_ang 139.24

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 10.508

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -5.956

PM7_Electronigativity_ev 5.956

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 3.8965219683655534

OPENEYE_Name pyrazine-2-carboxamide

SMILES c1cnc(cn1)C(=O)N

Canonical_SMILES NC(=O)c1cnccn1

InChI 1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/f/h6H2

InChI_3D 1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9/F:m/rA:14nCCCCCNNNOHHHHH/rB:d1;;s3;s4;s1d3;s2d4;s5;d5;s1;s2;s3;s8;s8;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6052,2.5026,0;3.4668,1.0001,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.1729,2.7538,0;3.0389,2.7513,0;

Duplicates DB00339

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00339.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00339.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00339.sdf

Formula	C₅H₅N₃O
MW	123.11
InChIKey	IPEHBUMCGVEMRF-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.2758
PSA	68.87
MR	30.1269
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.51997
PM7_Total_Energy_ev	-1535.13814
PM7_Electronic_Energy_ev	-6570.71788
PM7_Dipole_Debye	4.08284
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.508
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	147.23
PM7_COSMO_Volue_cubic_ang	139.24
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	10.508
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-5.956
PM7_Electronigativity_ev	5.956
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	3.8965219683655534
OPENEYE_Name	pyrazine-2-carboxamide
SMILES	c1cnc(cn1)C(=O)N
Canonical_SMILES	NC(=O)c1cnccn1
InChI	1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/f/h6H2
InChI_3D	1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9/F:m/rA:14nCCCCCNNNOHHHHH/rB:d1;;s3;s4;s1d3;s2d4;s5;d5;s1;s2;s3;s8;s8;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6052,2.5026,0;3.4668,1.0001,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.1729,2.7538,0;3.0389,2.7513,0;
Duplicates	DB00339
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00339.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00339.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00339.sdf