CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109068_s0_p7 (9723)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey DIILXVCVGNHOQK-BBULMYJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.1795

PSA 26.03

MR 71.0827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.27721

PM7_Total_Energy_ev -2539.00619

PM7_Electronic_Energy_ev -17713.30371

PM7_Dipole_Debye 13.43184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.687

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 273.41

PM7_COSMO_Volue_cubic_ang 300.53

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 12.687

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -8.2165

PM7_Electronigativity_ev 8.2165

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 7.5507071077060735

OPENEYE_Name (1~{R},5~{S})-~{N}-[(1~{R})-1-ethylprop-2-ynoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-imine

SMILES C#CC(CC)ON=C1CC2CCC(C1)[NH+]2C

Canonical_SMILES CC[C@@H](O/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C)C#C

InChI 1/C13H20N2O/c1-4-13(5-2)16-14-10-8-11-6-7-12(9-10)15(11)3/h1,11-13H,5-9H2,2-3H3/p+1/fC13H21N2O/h15H/q+1

InChI_3D 1S/C13H20N2O/c1-4-13(5-2)16-14-10-8-11-6-7-12(9-10)15(11)3/h1,11-13H,5-9H2,2-3H3/p+1/b14-10-/t11-,12+,13+/m1/s1

AuxInfo 1/1/N:1,10,11,2,12,6,7,4,5,3,8,9,13,14,15,16/E:(6,7)(8,9)(11,12)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;;;s10;s2s12;d3;s8s9s11;s13s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s15;/rC:2.104,-1.7632,0;1.2025,-2.1959,0;;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-1.5021,-3.494,0;-2.8595,4.2911,0;-.6006,-3.0613,0;.301,-2.6286,0;.4327,-.9015,0;-1.9728,3.8288,0;-.1317,-1.727,0;2.5548,-1.5469,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-1.7185,-3.0432,0;-1.2858,-3.9447,0;-1.9529,-3.7103,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-.3842,-3.512,0;-.8169,-2.6105,0;.5173,-3.0794,0;-1.5826,4.1415,0;

Duplicates CHEMBL109068_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109068_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109068_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109068_s0_p7.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	DIILXVCVGNHOQK-BBULMYJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.1795
PSA	26.03
MR	71.0827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.27721
PM7_Total_Energy_ev	-2539.00619
PM7_Electronic_Energy_ev	-17713.30371
PM7_Dipole_Debye	13.43184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.687
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	273.41
PM7_COSMO_Volue_cubic_ang	300.53
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	12.687
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-8.2165
PM7_Electronigativity_ev	8.2165
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	7.5507071077060735
OPENEYE_Name	(1~{R},5~{S})-~{N}-[(1~{R})-1-ethylprop-2-ynoxy]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-imine
SMILES	C#CC(CC)ON=C1CC2CCC(C1)[NH+]2C
Canonical_SMILES	CC[C@@H](O/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C)C#C
InChI	1/C13H20N2O/c1-4-13(5-2)16-14-10-8-11-6-7-12(9-10)15(11)3/h1,11-13H,5-9H2,2-3H3/p+1/fC13H21N2O/h15H/q+1
InChI_3D	1S/C13H20N2O/c1-4-13(5-2)16-14-10-8-11-6-7-12(9-10)15(11)3/h1,11-13H,5-9H2,2-3H3/p+1/b14-10-/t11-,12+,13+/m1/s1
AuxInfo	1/1/N:1,10,11,2,12,6,7,4,5,3,8,9,13,14,15,16/E:(6,7)(8,9)(11,12)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;;;s10;s2s12;d3;s8s9s11;s13s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s15;/rC:2.104,-1.7632,0;1.2025,-2.1959,0;;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-1.5021,-3.494,0;-2.8595,4.2911,0;-.6006,-3.0613,0;.301,-2.6286,0;.4327,-.9015,0;-1.9728,3.8288,0;-.1317,-1.727,0;2.5548,-1.5469,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-1.7185,-3.0432,0;-1.2858,-3.9447,0;-1.9529,-3.7103,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-.3842,-3.512,0;-.8169,-2.6105,0;.5173,-3.0794,0;-1.5826,4.1415,0;
Duplicates	CHEMBL109068_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109068_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109068_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109068_s0_p7.sdf