CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110858_p7 (11759)

Formula C₈H₁₅NO₂

MW 157.21

InChIKey AUYQMCCWFNSFGV-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 0.95

logP 1.3938

PSA 53.91

MR 47.9072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.2766

PM7_Total_Energy_ev -1959.93582

PM7_Electronic_Energy_ev -10603.44781

PM7_Dipole_Debye 31.25195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.796

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 198.81

PM7_COSMO_Volue_cubic_ang 205.36

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 6.796

PM7_Energy_Gap_ev 5.21

PM7_Global_Hardness_ev 2.605

PM7_Global_Softness_ev 0.3838771593090211

PM7_Chemical_Potential_ev -4.191

PM7_Electronigativity_ev 4.191

PM7_Back_Donation_Energy_ev -0.65125

PM7_Electrophilicity_ev 3.3713015355086373

OPENEYE_Name 3-piperidin-1-ium-4-ylpropanoate

SMILES C(=O)(CCC1CC[NH2+]CC1)[O-]

Canonical_SMILES OC(=O)CCC1CC[NH2+]CC1

InChI 1/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)/f/h9H

InChI_3D 1S/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)/p+1

AuxInfo 1/1/N:8,7,2,3,4,5,6,1,9,10,11/E:(3,4)(5,6)(10,11)/F:m/E:m/rA:26nCCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1;s6s7;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;/rC:2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;1.1236,-1.3417,0;0,2.0104,0;2.0647,-3.8144,0;3.3926,-2.7023,0;-1.0376,.0273,0;-1.36,.5838,0;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;-.321,-.3833,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL110858_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p7.sdf

Formula	C₈H₁₅NO₂
MW	157.21
InChIKey	AUYQMCCWFNSFGV-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	0.95
logP	1.3938
PSA	53.91
MR	47.9072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.2766
PM7_Total_Energy_ev	-1959.93582
PM7_Electronic_Energy_ev	-10603.44781
PM7_Dipole_Debye	31.25195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.796
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	198.81
PM7_COSMO_Volue_cubic_ang	205.36
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	6.796
PM7_Energy_Gap_ev	5.21
PM7_Global_Hardness_ev	2.605
PM7_Global_Softness_ev	0.3838771593090211
PM7_Chemical_Potential_ev	-4.191
PM7_Electronigativity_ev	4.191
PM7_Back_Donation_Energy_ev	-0.65125
PM7_Electrophilicity_ev	3.3713015355086373
OPENEYE_Name	3-piperidin-1-ium-4-ylpropanoate
SMILES	C(=O)(CCC1CC[NH2+]CC1)[O-]
Canonical_SMILES	OC(=O)CCC1CC[NH2+]CC1
InChI	1/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)/f/h9H
InChI_3D	1S/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)/p+1
AuxInfo	1/1/N:8,7,2,3,4,5,6,1,9,10,11/E:(3,4)(5,6)(10,11)/F:m/E:m/rA:26nCCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1;s6s7;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;/rC:2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;1.1236,-1.3417,0;0,2.0104,0;2.0647,-3.8144,0;3.3926,-2.7023,0;-1.0376,.0273,0;-1.36,.5838,0;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;-.321,-.3833,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL110858_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p7.sdf