CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50521 (14427)

Formula C₇H₈NO₂

MW 138.15

InChIKey WWNNZCOKKKDOPX-JUQWQWQRNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP 0.2093

PSA 41.18

MR 36.9923

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.14152

PM7_Total_Energy_ev -1737.51621

PM7_Electronic_Energy_ev -8148.68336

PM7_Dipole_Debye 7.4986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.051

PM7_LUMO_Energy_ev -5.998

PM7_COSMO_Area_square_ang 168.64

PM7_COSMO_Volue_cubic_ang 164.48

PM7_Electron_Affinity_ev 5.998

PM7_Ionization_Energy_ev 15.051

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -10.5245

PM7_Electronigativity_ev 10.5245

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 12.235181735336353

OPENEYE_Name 1-methylpyridin-1-ium-3-carboxylic acid

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/p+1/fC7H8NO2/h9H/q+1

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

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,10/E:(9,10)/F:7,1,2,3,4,5,6,8,10,9/CRV:8+1,10-1/rA:18nCCCCCCCN+OOHHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4s7;d6;s6;s1;s2;s3;s4;s7;s7;s7;s10;/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;3.0322,.2444,0;

Duplicates ChEBI50521

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50521.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50521.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50521.sdf

Formula	C₇H₈NO₂
MW	138.15
InChIKey	WWNNZCOKKKDOPX-JUQWQWQRNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	0.2093
PSA	41.18
MR	36.9923
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.14152
PM7_Total_Energy_ev	-1737.51621
PM7_Electronic_Energy_ev	-8148.68336
PM7_Dipole_Debye	7.4986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.051
PM7_LUMO_Energy_ev	-5.998
PM7_COSMO_Area_square_ang	168.64
PM7_COSMO_Volue_cubic_ang	164.48
PM7_Electron_Affinity_ev	5.998
PM7_Ionization_Energy_ev	15.051
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-10.5245
PM7_Electronigativity_ev	10.5245
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	12.235181735336353
OPENEYE_Name	1-methylpyridin-1-ium-3-carboxylic acid
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/p+1/fC7H8NO2/h9H/q+1
InChI_3D	1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,10/E:(9,10)/F:7,1,2,3,4,5,6,8,10,9/CRV:8+1,10-1/rA:18nCCCCCCCN+OOHHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4s7;d6;s6;s1;s2;s3;s4;s7;s7;s7;s10;/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;3.0322,.2444,0;
Duplicates	ChEBI50521
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50521.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50521.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50521.sdf