CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194858 (108044)

Formula C₇H₇NO₂

MW 137.14

InChIKey LMHIBYREWJHKNZ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP 1.0882

PSA 50.19

MR 36.1623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.91327

PM7_Total_Energy_ev -1730.99873

PM7_Electronic_Energy_ev -7984.50692

PM7_Dipole_Debye 3.16874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 163.55

PM7_COSMO_Volue_cubic_ang 160.27

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 9.34

PM7_Global_Hardness_ev 4.67

PM7_Global_Softness_ev 0.21413276231263384

PM7_Chemical_Potential_ev -5.677

PM7_Electronigativity_ev 5.677

PM7_Back_Donation_Energy_ev -1.1675

PM7_Electrophilicity_ev 3.450570556745182

OPENEYE_Name 3-methylpyridine-2-carboxylic acid

SMILES c1cc(c(nc1)C(=O)O)C

Canonical_SMILES OC(=O)c1ncccc1C

InChI 1/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)/f/h9H

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

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/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d4;s5;s4;d3s5;d6;s6;s1;s2;s3;s7;s7;s7;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;1.7328,-.0038,0;0,2.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1717,3.2489,0;

Duplicates ChEBI194858

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194858.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	LMHIBYREWJHKNZ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	1.0882
PSA	50.19
MR	36.1623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.91327
PM7_Total_Energy_ev	-1730.99873
PM7_Electronic_Energy_ev	-7984.50692
PM7_Dipole_Debye	3.16874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	163.55
PM7_COSMO_Volue_cubic_ang	160.27
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	9.34
PM7_Global_Hardness_ev	4.67
PM7_Global_Softness_ev	0.21413276231263384
PM7_Chemical_Potential_ev	-5.677
PM7_Electronigativity_ev	5.677
PM7_Back_Donation_Energy_ev	-1.1675
PM7_Electrophilicity_ev	3.450570556745182
OPENEYE_Name	3-methylpyridine-2-carboxylic acid
SMILES	c1cc(c(nc1)C(=O)O)C
Canonical_SMILES	OC(=O)c1ncccc1C
InChI	1/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
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/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d4;s5;s4;d3s5;d6;s6;s1;s2;s3;s7;s7;s7;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;1.7328,-.0038,0;0,2.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1717,3.2489,0;
Duplicates	ChEBI194858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194858.sdf