CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2813_p0 (842)

Formula C₇H₁₁NO₂

MW 141.17

InChIKey DNJFTXKSFAMXQF-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

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 -2.97

logP 0.2708

PSA 40.54

MR 41.7578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.45374

PM7_Total_Energy_ev -1784.97767

PM7_Electronic_Energy_ev -8886.53055

PM7_Dipole_Debye 3.09713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 174.93

PM7_COSMO_Volue_cubic_ang 174.5

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.3716994702062206

OPENEYE_Name (1~{S})-1-methyl-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid

SMILES C1=C(CN(CC1)C)C(=O)O

Canonical_SMILES CN1CC(=CCC1)C(=O)O

InChI 1/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)

AuxInfo 1/1/N:7,4,1,6,5,2,3,8,9,10/E:(9,10)/F:7,4,1,6,5,2,3,8,10,9/rA:21cCCCCCCCNOOHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;;s5s6s7;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.164,-1.2544,0;

Duplicates ChEBI2813_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p0.sdf

Formula	C₇H₁₁NO₂
MW	141.17
InChIKey	DNJFTXKSFAMXQF-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
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	-2.97
logP	0.2708
PSA	40.54
MR	41.7578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.45374
PM7_Total_Energy_ev	-1784.97767
PM7_Electronic_Energy_ev	-8886.53055
PM7_Dipole_Debye	3.09713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	174.93
PM7_COSMO_Volue_cubic_ang	174.5
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.3716994702062206
OPENEYE_Name	(1~{S})-1-methyl-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid
SMILES	C1=C(CN(CC1)C)C(=O)O
Canonical_SMILES	CN1CC(=CCC1)C(=O)O
InChI	1/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
AuxInfo	1/1/N:7,4,1,6,5,2,3,8,9,10/E:(9,10)/F:7,4,1,6,5,2,3,8,10,9/rA:21cCCCCCCCNOOHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;;s5s6s7;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.164,-1.2544,0;
Duplicates	ChEBI2813_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2813_p0.sdf