CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18123 (6838)

Formula C₇H₇NO₂

MW 137.14

InChIKey WWNNZCOKKKDOPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 0.2093

PSA 41.18

MR 36.9923

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.71018

PM7_Total_Energy_ev -1729.17254

PM7_Electronic_Energy_ev -7917.05935

PM7_Dipole_Debye 16.19866

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -2.085

PM7_COSMO_Area_square_ang 166.11

PM7_COSMO_Volue_cubic_ang 161.84

PM7_Electron_Affinity_ev 2.085

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 6.687

PM7_Global_Hardness_ev 3.3435

PM7_Global_Softness_ev 0.2990877822640945

PM7_Chemical_Potential_ev -5.4285

PM7_Electronigativity_ev 5.4285

PM7_Back_Donation_Energy_ev -0.835875

PM7_Electrophilicity_ev 4.406850942126514

OPENEYE_Name 1-methylpyridin-1-ium-3-carboxylate

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

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

InChI 1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

InChI_3D 1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/E:(9,10)/CRV:8+1,9-1/rA:17nCCCCCCCN+O-OHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4s7;s6;d6;s1;s2;s3;s4;s7;s7;s7;/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;2.5995,.495,0;1.7313,-1.0038,0;-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;

Duplicates ChEBI18123

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18123.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	WWNNZCOKKKDOPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	0.2093
PSA	41.18
MR	36.9923
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.71018
PM7_Total_Energy_ev	-1729.17254
PM7_Electronic_Energy_ev	-7917.05935
PM7_Dipole_Debye	16.19866
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-2.085
PM7_COSMO_Area_square_ang	166.11
PM7_COSMO_Volue_cubic_ang	161.84
PM7_Electron_Affinity_ev	2.085
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	6.687
PM7_Global_Hardness_ev	3.3435
PM7_Global_Softness_ev	0.2990877822640945
PM7_Chemical_Potential_ev	-5.4285
PM7_Electronigativity_ev	5.4285
PM7_Back_Donation_Energy_ev	-0.835875
PM7_Electrophilicity_ev	4.406850942126514
OPENEYE_Name	1-methylpyridin-1-ium-3-carboxylate
SMILES	c1cc(c[n+](c1)C)C(=O)[O-]
Canonical_SMILES	C[n+]1cccc(c1)C(=O)O
InChI	1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChI_3D	1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/E:(9,10)/CRV:8+1,9-1/rA:17nCCCCCCCN+O-OHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4s7;s6;d6;s1;s2;s3;s4;s7;s7;s7;/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;2.5995,.495,0;1.7313,-1.0038,0;-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;
Duplicates	ChEBI18123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18123.sdf