CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194380_s0_p0 (107627)

Formula C₇H₁₃NO₂

MW 143.19

InChIKey IHLDCUQUFBWSJU-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP 0.9304

PSA 49.33

MR 42.1375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.79325

PM7_Total_Energy_ev -1812.72518

PM7_Electronic_Energy_ev -9433.87693

PM7_Dipole_Debye 2.86293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev 0.77

PM7_COSMO_Area_square_ang 179.8

PM7_COSMO_Volue_cubic_ang 182.76

PM7_Electron_Affinity_ev -0.77

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 10.008

PM7_Global_Hardness_ev 5.004

PM7_Global_Softness_ev 0.19984012789768185

PM7_Chemical_Potential_ev -4.234

PM7_Electronigativity_ev 4.234

PM7_Back_Donation_Energy_ev -1.251

PM7_Electrophilicity_ev 1.7912426059152677

OPENEYE_Name (2~{S},6~{S})-6-methylpiperidine-2-carboxylic acid

SMILES C(=O)(C1CCCC(N1)C)O

Canonical_SMILES C[C@H]1CCC[C@H](N1)C(=O)O

InChI 1/C7H13NO2/c1-5-3-2-4-6(8-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:7,2,4,3,6,5,1,8,9,10/E:(9,10)/F:7,2,4,3,6,5,1,8,10,9/rA:23cCCCCCCCNOOHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s10;/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;0,2.5104,0;-3.4227,.1673,0;

Duplicates ChEBI194380_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p0.sdf

Formula	C₇H₁₃NO₂
MW	143.19
InChIKey	IHLDCUQUFBWSJU-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	0.9304
PSA	49.33
MR	42.1375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.79325
PM7_Total_Energy_ev	-1812.72518
PM7_Electronic_Energy_ev	-9433.87693
PM7_Dipole_Debye	2.86293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	0.77
PM7_COSMO_Area_square_ang	179.8
PM7_COSMO_Volue_cubic_ang	182.76
PM7_Electron_Affinity_ev	-0.77
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	10.008
PM7_Global_Hardness_ev	5.004
PM7_Global_Softness_ev	0.19984012789768185
PM7_Chemical_Potential_ev	-4.234
PM7_Electronigativity_ev	4.234
PM7_Back_Donation_Energy_ev	-1.251
PM7_Electrophilicity_ev	1.7912426059152677
OPENEYE_Name	(2~{S},6~{S})-6-methylpiperidine-2-carboxylic acid
SMILES	C(=O)(C1CCCC(N1)C)O
Canonical_SMILES	C[C@H]1CCC[C@H](N1)C(=O)O
InChI	1/C7H13NO2/c1-5-3-2-4-6(8-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H13NO2/c1-5-3-2-4-6(8-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
AuxInfo	1/1/N:7,2,4,3,6,5,1,8,9,10/E:(9,10)/F:7,2,4,3,6,5,1,8,10,9/rA:23cCCCCCCCNOOHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s10;/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;0,2.5104,0;-3.4227,.1673,0;
Duplicates	ChEBI194380_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194380_s0_p0.sdf