CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190952_p7 (104824)

Formula C₁₁H₂₁N₂O

MW 197.3

InChIKey VWTXAMQWODDUOC-JNTPDYSTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 0.3474

PSA 47.95

MR 61.7391

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.53804

PM7_Total_Energy_ev -2296.46602

PM7_Electronic_Energy_ev -15653.59056

PM7_Dipole_Debye 18.94318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.578

PM7_LUMO_Energy_ev -3.861

PM7_COSMO_Area_square_ang 236.11

PM7_COSMO_Volue_cubic_ang 261.51

PM7_Electron_Affinity_ev 3.861

PM7_Ionization_Energy_ev 12.578

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -8.2195

PM7_Electronigativity_ev 8.2195

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 7.750393512676379

OPENEYE_Name [1-(cyclopentanecarbonyl)-4-piperidyl]ammonium

SMILES C(=O)(C1CCCC1)N2CCC(CC2)[NH3+]

Canonical_SMILES [NH3+]C1CCN(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/p+1/fC11H21N2O/h12H/q+1

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/p+1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,13,12,14/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;

Duplicates ChEBI190952_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p7.sdf

Formula	C₁₁H₂₁N₂O
MW	197.3
InChIKey	VWTXAMQWODDUOC-JNTPDYSTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	0.3474
PSA	47.95
MR	61.7391
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.53804
PM7_Total_Energy_ev	-2296.46602
PM7_Electronic_Energy_ev	-15653.59056
PM7_Dipole_Debye	18.94318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.578
PM7_LUMO_Energy_ev	-3.861
PM7_COSMO_Area_square_ang	236.11
PM7_COSMO_Volue_cubic_ang	261.51
PM7_Electron_Affinity_ev	3.861
PM7_Ionization_Energy_ev	12.578
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-8.2195
PM7_Electronigativity_ev	8.2195
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	7.750393512676379
OPENEYE_Name	[1-(cyclopentanecarbonyl)-4-piperidyl]ammonium
SMILES	C(=O)(C1CCCC1)N2CCC(CC2)[NH3+]
Canonical_SMILES	[NH3+]C1CCN(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/p+1/fC11H21N2O/h12H/q+1
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/p+1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,13,12,14/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;
Duplicates	ChEBI190952_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190952_p7.sdf