CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02701 (2979)

Formula C₆H₆N₂O

MW 122.13

InChIKey DFPAKSUCGFBDDF-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.8808

PSA 55.98

MR 32.3319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.23252

PM7_Total_Energy_ev -1485.58773

PM7_Electronic_Energy_ev -6493.26275

PM7_Dipole_Debye 1.82912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.565

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 150.98

PM7_COSMO_Volue_cubic_ang 143.83

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 10.565

PM7_Energy_Gap_ev 9.669

PM7_Global_Hardness_ev 4.8345

PM7_Global_Softness_ev 0.2068466232288758

PM7_Chemical_Potential_ev -5.7305

PM7_Electronigativity_ev 5.7305

PM7_Back_Donation_Energy_ev -1.208625

PM7_Electrophilicity_ev 3.3962798893370567

OPENEYE_Name pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)N

Canonical_SMILES NC(=O)c1cccnc1

InChI 1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2

InChI_3D 1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9/F:m/rA:15nCCCCCCNNOHHHHHH/rB:d1;s1;;s2d4;s5;d3s4;s6;d6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;

Duplicates DB02701;DB14486_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02701.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02701.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02701.sdf

Formula	C₆H₆N₂O
MW	122.13
InChIKey	DFPAKSUCGFBDDF-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.8808
PSA	55.98
MR	32.3319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.23252
PM7_Total_Energy_ev	-1485.58773
PM7_Electronic_Energy_ev	-6493.26275
PM7_Dipole_Debye	1.82912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.565
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	150.98
PM7_COSMO_Volue_cubic_ang	143.83
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	10.565
PM7_Energy_Gap_ev	9.669
PM7_Global_Hardness_ev	4.8345
PM7_Global_Softness_ev	0.2068466232288758
PM7_Chemical_Potential_ev	-5.7305
PM7_Electronigativity_ev	5.7305
PM7_Back_Donation_Energy_ev	-1.208625
PM7_Electrophilicity_ev	3.3962798893370567
OPENEYE_Name	pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)N
Canonical_SMILES	NC(=O)c1cccnc1
InChI	1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2
InChI_3D	1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9/F:m/rA:15nCCCCCCNNOHHHHHH/rB:d1;s1;;s2d4;s5;d3s4;s6;d6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;
Duplicates	DB02701;DB14486_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02701.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02701.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02701.sdf