CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190952_p0 (104823)

Formula C₁₁H₂₀N₂O

MW 196.29

InChIKey VWTXAMQWODDUOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

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 1.7645

PSA 46.33

MR 60.4814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.49673

PM7_Total_Energy_ev -2289.65035

PM7_Electronic_Energy_ev -15348.25795

PM7_Dipole_Debye 4.80609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev 1.499

PM7_COSMO_Area_square_ang 234.23

PM7_COSMO_Volue_cubic_ang 258.95

PM7_Electron_Affinity_ev -1.499

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 10.654

PM7_Global_Hardness_ev 5.327

PM7_Global_Softness_ev 0.18772292096865026

PM7_Chemical_Potential_ev -3.828

PM7_Electronigativity_ev 3.828

PM7_Back_Donation_Energy_ev -1.33175

PM7_Electrophilicity_ev 1.375406795569739

OPENEYE_Name (4-amino-1-piperidyl)-cyclopentyl-methanone

SMILES C(=O)(C1CCCC1)N2CCC(CC2)N

Canonical_SMILES NC1CCN(CC1)C(=O)C1CCCC1

InChI 1/C11H20N2O/c12-10-5-7-13(8-6-10)11(14)9-3-1-2-4-9/h9-10H,1-8,12H2

InChI_3D 1S/C11H20N2O/c12-10-5-7-13(8-6-10)11(14)9-3-1-2-4-9/h9-10H,1-8,12H2

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,1,13,12,14/E:(1,2)(3,4)(5,6)(7,8)/rA:34nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s6;s7;s1s4s5;s6s7;s1s8s9;s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;/rC:0,3.0104,0;1.5152,5.503,0;2.4683,5.1951,0;.9261,4.6932,0;2.4681,4.1906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,3.8854,0;;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;1.7182,5.96,0;1.0822,5.753,0;2.9656,5.143,0;2.5718,5.6843,0;.5544,5.0277,0;.5549,4.3583,0;2.5707,3.7013,0;2.9654,4.2421,0;-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;1.718,3.4282,0;-.321,-.3833,0;1.6161,-1.2553,0;.9521,-1.8113,0;

Duplicates ChEBI190952_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p0.sdf

Formula	C₁₁H₂₀N₂O
MW	196.29
InChIKey	VWTXAMQWODDUOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
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	1.7645
PSA	46.33
MR	60.4814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.49673
PM7_Total_Energy_ev	-2289.65035
PM7_Electronic_Energy_ev	-15348.25795
PM7_Dipole_Debye	4.80609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	1.499
PM7_COSMO_Area_square_ang	234.23
PM7_COSMO_Volue_cubic_ang	258.95
PM7_Electron_Affinity_ev	-1.499
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	10.654
PM7_Global_Hardness_ev	5.327
PM7_Global_Softness_ev	0.18772292096865026
PM7_Chemical_Potential_ev	-3.828
PM7_Electronigativity_ev	3.828
PM7_Back_Donation_Energy_ev	-1.33175
PM7_Electrophilicity_ev	1.375406795569739
OPENEYE_Name	(4-amino-1-piperidyl)-cyclopentyl-methanone
SMILES	C(=O)(C1CCCC1)N2CCC(CC2)N
Canonical_SMILES	NC1CCN(CC1)C(=O)C1CCCC1
InChI	1/C11H20N2O/c12-10-5-7-13(8-6-10)11(14)9-3-1-2-4-9/h9-10H,1-8,12H2
InChI_3D	1S/C11H20N2O/c12-10-5-7-13(8-6-10)11(14)9-3-1-2-4-9/h9-10H,1-8,12H2
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,1,13,12,14/E:(1,2)(3,4)(5,6)(7,8)/rA:34nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s6;s7;s1s4s5;s6s7;s1s8s9;s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;/rC:0,3.0104,0;1.5152,5.503,0;2.4683,5.1951,0;.9261,4.6932,0;2.4681,4.1906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,3.8854,0;;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;1.7182,5.96,0;1.0822,5.753,0;2.9656,5.143,0;2.5718,5.6843,0;.5544,5.0277,0;.5549,4.3583,0;2.5707,3.7013,0;2.9654,4.2421,0;-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;1.718,3.4282,0;-.321,-.3833,0;1.6161,-1.2553,0;.9521,-1.8113,0;
Duplicates	ChEBI190952_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p0.sdf