CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30912 (8996)

Formula C₆H₉NO₂

MW 127.14

InChIKey GEJXSVNGWOSZPC-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

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 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.1315

PSA 49.66

MR 37.6248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.57902

PM7_Total_Energy_ev -1635.42778

PM7_Electronic_Energy_ev -7500.91311

PM7_Dipole_Debye 3.53415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.209

PM7_LUMO_Energy_ev 0.294

PM7_COSMO_Area_square_ang 159.45

PM7_COSMO_Volue_cubic_ang 154.09

PM7_Electron_Affinity_ev -0.294

PM7_Ionization_Energy_ev 10.209

PM7_Energy_Gap_ev 10.503

PM7_Global_Hardness_ev 5.2515

PM7_Global_Softness_ev 0.19042178425211845

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -1.312875

PM7_Electrophilicity_ev 2.339979648671808

OPENEYE_Name 2,3,4,5-tetrahydropyridine-6-carboxylic acid

SMILES C1(=NCCCC1)C(=O)O

Canonical_SMILES OC(=O)C1=NCCCC1

InChI 1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)

AuxInfo 1/1/N:4,5,3,6,1,2,7,8,9/E:(8,9)/F:4,5,3,6,1,2,7,9,8/rA:18nCCCCCCNOOHHHHHHHHH/rB:s1;s1;s3;s4;s5;d1s6;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.0333,1.7463,0;

Duplicates ChEBI30912

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30912.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30912.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30912.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	GEJXSVNGWOSZPC-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
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	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.1315
PSA	49.66
MR	37.6248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.57902
PM7_Total_Energy_ev	-1635.42778
PM7_Electronic_Energy_ev	-7500.91311
PM7_Dipole_Debye	3.53415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.209
PM7_LUMO_Energy_ev	0.294
PM7_COSMO_Area_square_ang	159.45
PM7_COSMO_Volue_cubic_ang	154.09
PM7_Electron_Affinity_ev	-0.294
PM7_Ionization_Energy_ev	10.209
PM7_Energy_Gap_ev	10.503
PM7_Global_Hardness_ev	5.2515
PM7_Global_Softness_ev	0.19042178425211845
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-1.312875
PM7_Electrophilicity_ev	2.339979648671808
OPENEYE_Name	2,3,4,5-tetrahydropyridine-6-carboxylic acid
SMILES	C1(=NCCCC1)C(=O)O
Canonical_SMILES	OC(=O)C1=NCCCC1
InChI	1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)
AuxInfo	1/1/N:4,5,3,6,1,2,7,8,9/E:(8,9)/F:4,5,3,6,1,2,7,9,8/rA:18nCCCCCCNOOHHHHHHHHH/rB:s1;s1;s3;s4;s5;d1s6;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.0333,1.7463,0;
Duplicates	ChEBI30912
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30912.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30912.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30912.sdf