CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194026 (107361)

Formula C₈H₁₅NO₂

MW 157.21

InChIKey RNCALCQUIUHJEP-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 -0.96

logP 1.3922

PSA 53.91

MR 47.6472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.80217

PM7_Total_Energy_ev -1961.88148

PM7_Electronic_Energy_ev -11113.19753

PM7_Dipole_Debye 12.60993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev 0.282

PM7_COSMO_Area_square_ang 190.68

PM7_COSMO_Volue_cubic_ang 206.2

PM7_Electron_Affinity_ev -0.282

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 9.344

PM7_Global_Hardness_ev 4.672

PM7_Global_Softness_ev 0.21404109589041095

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.168

PM7_Electrophilicity_ev 2.0625107020547944

OPENEYE_Name (2~{S})-5,5-dimethylpiperidin-1-ium-2-carboxylate

SMILES C(=O)(C1CCC(C[NH2+]1)(C)C)[O-]

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

InChI 1/C8H15NO2/c1-8(2)4-3-6(7(10)11)9-5-8/h6,9H,3-5H2,1-2H3,(H,10,11)/f/h9H

InChI_3D 1S/C8H15NO2/c1-8(2)4-3-6(7(10)11)9-5-8/h6,9H,3-5H2,1-2H3,(H,10,11)/p+1/t6-/m0/s1

AuxInfo 1/1/N:7,8,2,3,4,5,1,6,9,10,11/E:(1,2)(10,11)/F:m/E:m/rA:26cCCCCCCCCN+O-OHHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s6;s6;s4s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-2.5903,1.1954,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;1.4629,-1.1481,0;0,2.0104,0;-2.9305,.2551,0;-3.2346,1.9602,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;.9927,-1.3182,0;1.933,-.978,0;1.633,-1.6183,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI194026

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194026.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194026.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194026.sdf

Formula	C₈H₁₅NO₂
MW	157.21
InChIKey	RNCALCQUIUHJEP-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	-0.96
logP	1.3922
PSA	53.91
MR	47.6472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.80217
PM7_Total_Energy_ev	-1961.88148
PM7_Electronic_Energy_ev	-11113.19753
PM7_Dipole_Debye	12.60993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	0.282
PM7_COSMO_Area_square_ang	190.68
PM7_COSMO_Volue_cubic_ang	206.2
PM7_Electron_Affinity_ev	-0.282
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	9.344
PM7_Global_Hardness_ev	4.672
PM7_Global_Softness_ev	0.21404109589041095
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.168
PM7_Electrophilicity_ev	2.0625107020547944
OPENEYE_Name	(2~{S})-5,5-dimethylpiperidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CCC(C[NH2+]1)(C)C)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CCC(C[NH2+]1)(C)C
InChI	1/C8H15NO2/c1-8(2)4-3-6(7(10)11)9-5-8/h6,9H,3-5H2,1-2H3,(H,10,11)/f/h9H
InChI_3D	1S/C8H15NO2/c1-8(2)4-3-6(7(10)11)9-5-8/h6,9H,3-5H2,1-2H3,(H,10,11)/p+1/t6-/m0/s1
AuxInfo	1/1/N:7,8,2,3,4,5,1,6,9,10,11/E:(1,2)(10,11)/F:m/E:m/rA:26cCCCCCCCCN+O-OHHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s6;s6;s4s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-2.5903,1.1954,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;1.4629,-1.1481,0;0,2.0104,0;-2.9305,.2551,0;-3.2346,1.9602,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;.9927,-1.3182,0;1.933,-.978,0;1.633,-1.6183,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI194026
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194026.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194026.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194026.sdf