CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108140_s0 (8703)

Formula C₁₃H₂₃N₂O

MW 223.34

InChIKey KOOSKUFQOQSXNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.0349

PSA 20.31

MR 70.0384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.58539

PM7_Total_Energy_ev -2567.91208

PM7_Electronic_Energy_ev -18415.74178

PM7_Dipole_Debye 10.29016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.264

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 268.71

PM7_COSMO_Volue_cubic_ang 313.24

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 12.264

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -8.069

PM7_Electronigativity_ev 8.069

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 7.760281406436234

OPENEYE_Name 3-[(2~{R})-1-acetyl-2-piperidyl]prop-2-ynyl-trimethyl-ammonium

SMILES C(#CC[N+](C)(C)C)C1CCCCN1C(=O)C

Canonical_SMILES CC(=O)N1CCCC[C@@H]1C#CC[N+](C)(C)C

InChI 1/C13H23N2O/c1-12(16)14-10-6-5-8-13(14)9-7-11-15(2,3)4/h13H,5-6,8,10-11H2,1-4H3/q+1

InChI_3D 1S/C13H23N2O/c1-12(16)14-10-6-5-8-13(14)9-7-11-15(2,3)4/h13H,5-6,8,10-11H2,1-4H3/q+1/t13-/m1/s1

AuxInfo 1/0/N:9,10,11,12,4,5,2,6,1,7,13,3,8,14,15,16/E:(2,3,4)/CRV:15+1/rA:39cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s1s6;s3;;;;s2;s3s7s8;s10s11s12s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:1.4725,3.1448,0;1.8182,4.0831,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,4.2604,0;2.8554,6.8982,0;3.448,5.6141,0;1.5713,6.3055,0;2.1639,5.0215,0;0,2.0104,0;2.5096,5.9598,0;.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;2.3862,7.071,0;3.3245,6.7253,0;3.0282,7.3673,0;3.6208,6.0833,0;3.2751,5.1449,0;3.9172,5.4412,0;1.3984,5.8364,0;1.7442,6.7747,0;1.1021,6.4784,0;2.6331,4.8486,0;1.6948,5.1943,0;

Duplicates CHEMBL108140_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108140_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108140_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108140_s0.sdf

Formula	C₁₃H₂₃N₂O
MW	223.34
InChIKey	KOOSKUFQOQSXNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.0349
PSA	20.31
MR	70.0384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.58539
PM7_Total_Energy_ev	-2567.91208
PM7_Electronic_Energy_ev	-18415.74178
PM7_Dipole_Debye	10.29016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.264
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	268.71
PM7_COSMO_Volue_cubic_ang	313.24
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	12.264
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-8.069
PM7_Electronigativity_ev	8.069
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	7.760281406436234
OPENEYE_Name	3-[(2~{R})-1-acetyl-2-piperidyl]prop-2-ynyl-trimethyl-ammonium
SMILES	C(#CC[N+](C)(C)C)C1CCCCN1C(=O)C
Canonical_SMILES	CC(=O)N1CCCC[C@@H]1C#CC[N+](C)(C)C
InChI	1/C13H23N2O/c1-12(16)14-10-6-5-8-13(14)9-7-11-15(2,3)4/h13H,5-6,8,10-11H2,1-4H3/q+1
InChI_3D	1S/C13H23N2O/c1-12(16)14-10-6-5-8-13(14)9-7-11-15(2,3)4/h13H,5-6,8,10-11H2,1-4H3/q+1/t13-/m1/s1
AuxInfo	1/0/N:9,10,11,12,4,5,2,6,1,7,13,3,8,14,15,16/E:(2,3,4)/CRV:15+1/rA:39cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s1s6;s3;;;;s2;s3s7s8;s10s11s12s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:1.4725,3.1448,0;1.8182,4.0831,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,4.2604,0;2.8554,6.8982,0;3.448,5.6141,0;1.5713,6.3055,0;2.1639,5.0215,0;0,2.0104,0;2.5096,5.9598,0;.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;2.3862,7.071,0;3.3245,6.7253,0;3.0282,7.3673,0;3.6208,6.0833,0;3.2751,5.1449,0;3.9172,5.4412,0;1.3984,5.8364,0;1.7442,6.7747,0;1.1021,6.4784,0;2.6331,4.8486,0;1.6948,5.1943,0;
Duplicates	CHEMBL108140_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108140_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108140_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108140_s0.sdf