CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110858_p0 (11758)

Formula C₈H₁₅NO₂

MW 157.21

InChIKey AUYQMCCWFNSFGV-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.1796

PSA 49.33

MR 46.9445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.92604

PM7_Total_Energy_ev -1962.74244

PM7_Electronic_Energy_ev -10543.89113

PM7_Dipole_Debye 2.98954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev 0.785

PM7_COSMO_Area_square_ang 199.68

PM7_COSMO_Volue_cubic_ang 204.88

PM7_Electron_Affinity_ev -0.785

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 9.852

PM7_Global_Hardness_ev 4.926

PM7_Global_Softness_ev 0.20300446609825415

PM7_Chemical_Potential_ev -4.141

PM7_Electronigativity_ev 4.141

PM7_Back_Donation_Energy_ev -1.2315

PM7_Electrophilicity_ev 1.7405482135606984

OPENEYE_Name 3-(4-piperidyl)propanoic acid

SMILES C(=O)(CCC1CCNCC1)O

Canonical_SMILES OC(=O)CCC1CCNCC1

InChI 1/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)/f/h10H

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

AuxInfo 1/1/N:8,7,2,3,4,5,6,1,9,10,11/E:(3,4)(5,6)(10,11)/F:8,7,2,3,4,5,6,1,9,11,10/E:(3,4)(5,6)/rA:26nCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1;s6s7;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s11;/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;0,2.5104,0;3.7137,-3.0856,0;

Duplicates CHEMBL110858_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p0.sdf

Formula	C₈H₁₅NO₂
MW	157.21
InChIKey	AUYQMCCWFNSFGV-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.1796
PSA	49.33
MR	46.9445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.92604
PM7_Total_Energy_ev	-1962.74244
PM7_Electronic_Energy_ev	-10543.89113
PM7_Dipole_Debye	2.98954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	0.785
PM7_COSMO_Area_square_ang	199.68
PM7_COSMO_Volue_cubic_ang	204.88
PM7_Electron_Affinity_ev	-0.785
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	9.852
PM7_Global_Hardness_ev	4.926
PM7_Global_Softness_ev	0.20300446609825415
PM7_Chemical_Potential_ev	-4.141
PM7_Electronigativity_ev	4.141
PM7_Back_Donation_Energy_ev	-1.2315
PM7_Electrophilicity_ev	1.7405482135606984
OPENEYE_Name	3-(4-piperidyl)propanoic acid
SMILES	C(=O)(CCC1CCNCC1)O
Canonical_SMILES	OC(=O)CCC1CCNCC1
InChI	1/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)
AuxInfo	1/1/N:8,7,2,3,4,5,6,1,9,10,11/E:(3,4)(5,6)(10,11)/F:8,7,2,3,4,5,6,1,9,11,10/E:(3,4)(5,6)/rA:26nCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1;s6s7;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s11;/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;0,2.5104,0;3.7137,-3.0856,0;
Duplicates	CHEMBL110858_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110858_p0.sdf