CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183427 (98240)

Formula C₈H₉NO₂

MW 151.16

InChIKey WDGXIUUWINKTGP-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

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 -0.05

logP 1.0988

PSA 50.19

MR 40.5888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.31736

PM7_Total_Energy_ev -1881.19916

PM7_Electronic_Energy_ev -9016.70358

PM7_Dipole_Debye 2.41807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.265

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 186.64

PM7_COSMO_Volue_cubic_ang 185.5

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 10.265

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 2.8683440599069012

OPENEYE_Name 3-(3-pyridyl)propanoic acid

SMILES c1cc(cnc1)CCC(=O)O

Canonical_SMILES OC(=O)CCc1cccnc1

InChI 1/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,10,11/E:(10,11)/F:1,2,7,8,3,4,5,6,9,11,10/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;;s5;s6s7;d3s4;d6;s6;s1;s2;s3;s4;s7;s7;s8;s8;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4619,-2.0063,0;4.3301,-.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.7628,-.7582,0;

Duplicates ChEBI183427

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183427.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183427.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183427.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	WDGXIUUWINKTGP-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
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	-0.05
logP	1.0988
PSA	50.19
MR	40.5888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.31736
PM7_Total_Energy_ev	-1881.19916
PM7_Electronic_Energy_ev	-9016.70358
PM7_Dipole_Debye	2.41807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.265
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	186.64
PM7_COSMO_Volue_cubic_ang	185.5
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	10.265
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	2.8683440599069012
OPENEYE_Name	3-(3-pyridyl)propanoic acid
SMILES	c1cc(cnc1)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1cccnc1
InChI	1/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,10,11/E:(10,11)/F:1,2,7,8,3,4,5,6,9,11,10/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;;s5;s6s7;d3s4;d6;s6;s1;s2;s3;s4;s7;s7;s8;s8;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4619,-2.0063,0;4.3301,-.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.7628,-.7582,0;
Duplicates	ChEBI183427
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183427.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183427.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183427.sdf