CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108582_s0_p7 (9199)

Formula C₁₂H₂₁N₂O

MW 209.31

InChIKey CUYKZCBANJGJGJ-DDVBBTBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP -0.5268

PSA 24.75

MR 67.0107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.18379

PM7_Total_Energy_ev -2417.96614

PM7_Electronic_Energy_ev -16755.26665

PM7_Dipole_Debye 7.21032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.759

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 254.83

PM7_COSMO_Volue_cubic_ang 286.87

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 12.759

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -8.1885

PM7_Electronigativity_ev 8.1885

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 7.335251312766656

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

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

Canonical_SMILES C[NH+](CC#C[C@H]1CCCCN1C(=O)C)C

InChI 1/C12H20N2O/c1-11(15)14-10-5-4-7-12(14)8-6-9-13(2)3/h12H,4-5,7,9-10H2,1-3H3/p+1/fC12H21N2O/h13H/q+1

InChI_3D 1S/C12H20N2O/c1-11(15)14-10-5-4-7-12(14)8-6-9-13(2)3/h12H,4-5,7,9-10H2,1-3H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:9,10,11,4,5,2,6,1,12,7,3,8,14,13,15/E:(2,3)/F:m/E:m/rA:36cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s1s6;s3;;;s2;s3s7s8;s10s11s12;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;/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;3.448,5.6141,0;2.8554,6.8982,0;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;3.2751,5.1449,0;3.6208,6.0833,0;3.9172,5.4412,0;3.3245,6.7253,0;2.3862,7.071,0;3.0282,7.3673,0;2.6331,4.8486,0;1.6948,5.1943,0;2.0405,6.1327,0;

Duplicates CHEMBL108582_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p7.sdf

Formula	C₁₂H₂₁N₂O
MW	209.31
InChIKey	CUYKZCBANJGJGJ-DDVBBTBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	-0.5268
PSA	24.75
MR	67.0107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.18379
PM7_Total_Energy_ev	-2417.96614
PM7_Electronic_Energy_ev	-16755.26665
PM7_Dipole_Debye	7.21032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.759
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	254.83
PM7_COSMO_Volue_cubic_ang	286.87
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	12.759
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-8.1885
PM7_Electronigativity_ev	8.1885
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	7.335251312766656
OPENEYE_Name	3-[(2~{R})-1-acetyl-2-piperidyl]prop-2-ynyl-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)C1CCCCN1C(=O)C
Canonical_SMILES	C[NH+](CC#C[C@H]1CCCCN1C(=O)C)C
InChI	1/C12H20N2O/c1-11(15)14-10-5-4-7-12(14)8-6-9-13(2)3/h12H,4-5,7,9-10H2,1-3H3/p+1/fC12H21N2O/h13H/q+1
InChI_3D	1S/C12H20N2O/c1-11(15)14-10-5-4-7-12(14)8-6-9-13(2)3/h12H,4-5,7,9-10H2,1-3H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:9,10,11,4,5,2,6,1,12,7,3,8,14,13,15/E:(2,3)/F:m/E:m/rA:36cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s1s6;s3;;;s2;s3s7s8;s10s11s12;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;/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;3.448,5.6141,0;2.8554,6.8982,0;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;3.2751,5.1449,0;3.6208,6.0833,0;3.9172,5.4412,0;3.3245,6.7253,0;2.3862,7.071,0;3.0282,7.3673,0;2.6331,4.8486,0;1.6948,5.1943,0;2.0405,6.1327,0;
Duplicates	CHEMBL108582_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108582_s0_p7.sdf