CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6031 (2640)

Formula C₆H₆N₂O

MW 122.13

InChIKey VFQXVTODMYMSMJ-IAUQMDSZNA-N

Entry_Date 2023-11-01

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 -0.47

logP 0.8808

PSA 55.98

MR 32.3319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.03388

PM7_Total_Energy_ev -1485.53841

PM7_Electronic_Energy_ev -6497.91447

PM7_Dipole_Debye 3.60331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.6

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 150.41

PM7_COSMO_Volue_cubic_ang 144

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 10.6

PM7_Energy_Gap_ev 9.642

PM7_Global_Hardness_ev 4.821

PM7_Global_Softness_ev 0.20742584526031943

PM7_Chemical_Potential_ev -5.779

PM7_Electronigativity_ev 5.779

PM7_Back_Donation_Energy_ev -1.20525

PM7_Electrophilicity_ev 3.463683986724746

OPENEYE_Name pyridine-4-carboxamide

SMILES c1cnccc1C(=O)N

Canonical_SMILES NC(=O)c1ccncc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9/E:(1,2)(3,4)/F:m/E:m/rA:15nCCCCCCNNOHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;s6;d6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;

Duplicates ChEBI6031

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6031.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6031.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6031.sdf

Formula	C₆H₆N₂O
MW	122.13
InChIKey	VFQXVTODMYMSMJ-IAUQMDSZNA-N
Entry_Date	2023-11-01
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	-0.47
logP	0.8808
PSA	55.98
MR	32.3319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.03388
PM7_Total_Energy_ev	-1485.53841
PM7_Electronic_Energy_ev	-6497.91447
PM7_Dipole_Debye	3.60331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.6
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	150.41
PM7_COSMO_Volue_cubic_ang	144
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	10.6
PM7_Energy_Gap_ev	9.642
PM7_Global_Hardness_ev	4.821
PM7_Global_Softness_ev	0.20742584526031943
PM7_Chemical_Potential_ev	-5.779
PM7_Electronigativity_ev	5.779
PM7_Back_Donation_Energy_ev	-1.20525
PM7_Electrophilicity_ev	3.463683986724746
OPENEYE_Name	pyridine-4-carboxamide
SMILES	c1cnccc1C(=O)N
Canonical_SMILES	NC(=O)c1ccncc1
InChI	1/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)/f/h7H2
InChI_3D	1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9/E:(1,2)(3,4)/F:m/E:m/rA:15nCCCCCCNNOHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;s6;d6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;
Duplicates	ChEBI6031
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6031.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6031.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6031.sdf