CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8200 (3661)

Formula C₆H₆N₂O

MW 122.13

InChIKey IBBMAWULFFBRKK-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 -0.53

logP 0.8808

PSA 55.98

MR 32.3319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.82164

PM7_Total_Energy_ev -1485.60375

PM7_Electronic_Energy_ev -6507.01648

PM7_Dipole_Debye 3.55349

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.262

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 150.86

PM7_COSMO_Volue_cubic_ang 142.73

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 10.262

PM7_Energy_Gap_ev 9.348

PM7_Global_Hardness_ev 4.674

PM7_Global_Softness_ev 0.2139495079161318

PM7_Chemical_Potential_ev -5.588

PM7_Electronigativity_ev 5.588

PM7_Back_Donation_Energy_ev -1.1685

PM7_Electrophilicity_ev 3.3403662815575523

OPENEYE_Name pyridine-2-carboxamide

SMILES c1ccnc(c1)C(=O)N

Canonical_SMILES NC(=O)c1ccccn1

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

InChI_3D 1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/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;s2;d3;s5;d4s5;s6;d6;s1;s2;s3;s4;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;

Duplicates ChEBI8200

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8200.sdf

Formula	C₆H₆N₂O
MW	122.13
InChIKey	IBBMAWULFFBRKK-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	-0.53
logP	0.8808
PSA	55.98
MR	32.3319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.82164
PM7_Total_Energy_ev	-1485.60375
PM7_Electronic_Energy_ev	-6507.01648
PM7_Dipole_Debye	3.55349
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.262
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	150.86
PM7_COSMO_Volue_cubic_ang	142.73
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	10.262
PM7_Energy_Gap_ev	9.348
PM7_Global_Hardness_ev	4.674
PM7_Global_Softness_ev	0.2139495079161318
PM7_Chemical_Potential_ev	-5.588
PM7_Electronigativity_ev	5.588
PM7_Back_Donation_Energy_ev	-1.1685
PM7_Electrophilicity_ev	3.3403662815575523
OPENEYE_Name	pyridine-2-carboxamide
SMILES	c1ccnc(c1)C(=O)N
Canonical_SMILES	NC(=O)c1ccccn1
InChI	1/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)/f/h7H2
InChI_3D	1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/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;s2;d3;s5;d4s5;s6;d6;s1;s2;s3;s4;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;
Duplicates	ChEBI8200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8200.sdf