CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08840 (8475)

Formula C₇H₈N₂O

MW 136.15

InChIKey ZYVXHFWBYUDDBM-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.8321

PSA 41.99

MR 37.2332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.23071

PM7_Total_Energy_ev -1635.28233

PM7_Electronic_Energy_ev -7759.65968

PM7_Dipole_Debye 2.14147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 171.28

PM7_COSMO_Volue_cubic_ang 166.11

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -5.3225

PM7_Electronigativity_ev 5.3225

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 3.1237188499283275

OPENEYE_Name ~{N}-methylpyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NC

Canonical_SMILES CNC(=O)c1cccnc1

InChI 1/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)/f/h8H

InChI_3D 1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)

AuxInfo 1/1/N:7,1,2,3,4,5,6,9,8,10/F:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4;s6s7;d6;s1;s2;s3;s4;s7;s7;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.8646,-1.5025,0;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;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;2.164,-1.2544,0;

Duplicates DB08840

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08840.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08840.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08840.sdf

Formula	C₇H₈N₂O
MW	136.15
InChIKey	ZYVXHFWBYUDDBM-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.8321
PSA	41.99
MR	37.2332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.23071
PM7_Total_Energy_ev	-1635.28233
PM7_Electronic_Energy_ev	-7759.65968
PM7_Dipole_Debye	2.14147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	171.28
PM7_COSMO_Volue_cubic_ang	166.11
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-5.3225
PM7_Electronigativity_ev	5.3225
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	3.1237188499283275
OPENEYE_Name	~{N}-methylpyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NC
Canonical_SMILES	CNC(=O)c1cccnc1
InChI	1/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)/f/h8H
InChI_3D	1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
AuxInfo	1/1/N:7,1,2,3,4,5,6,9,8,10/F:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4;s6s7;d6;s1;s2;s3;s4;s7;s7;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.8646,-1.5025,0;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;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;2.164,-1.2544,0;
Duplicates	DB08840
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08840.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08840.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08840.sdf