CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11710 (9414)

Formula C₇H₉N₂O

MW 137.16

InChIKey LDHMAVIPBRSVRG-SAZACWGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 0.3103

PSA 46.97

MR 38.1279

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.72493

PM7_Total_Energy_ev -1642.01478

PM7_Electronic_Energy_ev -8036.3767

PM7_Dipole_Debye 8.41425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.948

PM7_LUMO_Energy_ev -5.849

PM7_COSMO_Area_square_ang 172.21

PM7_COSMO_Volue_cubic_ang 168.11

PM7_Electron_Affinity_ev 5.849

PM7_Ionization_Energy_ev 13.948

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -9.8985

PM7_Electronigativity_ev 9.8985

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 12.09782717002099

OPENEYE_Name 1-methylpyridin-1-ium-3-carboxamide

SMILES c1cc(c[n+](c1)C)C(=O)N

Canonical_SMILES C[n+]1cccc(c1)C(=O)N

InChI 1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1/fC7H9N2O/h8H2/q+1

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

AuxInfo 1/5/N:7,1,2,3,4,5,6,9,8,10/F:m/CRV:9+1,10-1/rA:19nCCCCCCCN+NOHHHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4s7;s6;d6;s1;s2;s3;s4;s7;s7;s7;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.298,-1.2531,0;2.164,-1.2544,0;

Duplicates DB11710

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11710.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11710.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11710.sdf

Formula	C₇H₉N₂O
MW	137.16
InChIKey	LDHMAVIPBRSVRG-SAZACWGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	0.3103
PSA	46.97
MR	38.1279
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.72493
PM7_Total_Energy_ev	-1642.01478
PM7_Electronic_Energy_ev	-8036.3767
PM7_Dipole_Debye	8.41425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.948
PM7_LUMO_Energy_ev	-5.849
PM7_COSMO_Area_square_ang	172.21
PM7_COSMO_Volue_cubic_ang	168.11
PM7_Electron_Affinity_ev	5.849
PM7_Ionization_Energy_ev	13.948
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-9.8985
PM7_Electronigativity_ev	9.8985
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	12.09782717002099
OPENEYE_Name	1-methylpyridin-1-ium-3-carboxamide
SMILES	c1cc(c[n+](c1)C)C(=O)N
Canonical_SMILES	C[n+]1cccc(c1)C(=O)N
InChI	1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1/fC7H9N2O/h8H2/q+1
InChI_3D	1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
AuxInfo	1/5/N:7,1,2,3,4,5,6,9,8,10/F:m/CRV:9+1,10-1/rA:19nCCCCCCCN+NOHHHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4s7;s6;d6;s1;s2;s3;s4;s7;s7;s7;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.298,-1.2531,0;2.164,-1.2544,0;
Duplicates	DB11710
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11710.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11710.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11710.sdf