CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194380_s0_p7 (107628)

Formula C₇H₁₃NO₂

MW 143.19

InChIKey IHLDCUQUFBWSJU-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.25

logP 1.1446

PSA 53.91

MR 43.1002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.5725

PM7_Total_Energy_ev -1811.97323

PM7_Electronic_Energy_ev -9519.46496

PM7_Dipole_Debye 12.71547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev 0.306

PM7_COSMO_Area_square_ang 178.43

PM7_COSMO_Volue_cubic_ang 183.68

PM7_Electron_Affinity_ev -0.306

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 9.356

PM7_Global_Hardness_ev 4.678

PM7_Global_Softness_ev 0.21376656690893545

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.1695

PM7_Electrophilicity_ev 2.0430081231295425

OPENEYE_Name (2~{S},6~{S})-6-methylpiperidin-1-ium-2-carboxylate

SMILES C(=O)(C1CCCC([NH2+]1)C)[O-]

Canonical_SMILES OC(=O)[C@@H]1CCC[C@@H]([NH2+]1)C

InChI 1/C7H13NO2/c1-5-3-2-4-6(8-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/f/h8H

InChI_3D 1S/C7H13NO2/c1-5-3-2-4-6(8-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:7,2,4,3,6,5,1,8,9,10/E:(9,10)/F:m/E:m/rA:23cCCCCCCCN+OO-HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;/rC:-2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-3.2346,1.9602,0;-2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI194380_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p7.sdf

Formula	C₇H₁₃NO₂
MW	143.19
InChIKey	IHLDCUQUFBWSJU-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.25
logP	1.1446
PSA	53.91
MR	43.1002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.5725
PM7_Total_Energy_ev	-1811.97323
PM7_Electronic_Energy_ev	-9519.46496
PM7_Dipole_Debye	12.71547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	0.306
PM7_COSMO_Area_square_ang	178.43
PM7_COSMO_Volue_cubic_ang	183.68
PM7_Electron_Affinity_ev	-0.306
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	9.356
PM7_Global_Hardness_ev	4.678
PM7_Global_Softness_ev	0.21376656690893545
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.1695
PM7_Electrophilicity_ev	2.0430081231295425
OPENEYE_Name	(2~{S},6~{S})-6-methylpiperidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CCCC([NH2+]1)C)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CCC[C@@H]([NH2+]1)C
InChI	1/C7H13NO2/c1-5-3-2-4-6(8-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/f/h8H
InChI_3D	1S/C7H13NO2/c1-5-3-2-4-6(8-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:7,2,4,3,6,5,1,8,9,10/E:(9,10)/F:m/E:m/rA:23cCCCCCCCN+OO-HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;/rC:-2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-3.2346,1.9602,0;-2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI194380_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p7.sdf