CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109597_p7 (10320)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey YELNTEFGUNYOQG-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 7

Chiral_Centers 2

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 2.91

logP 2.1811

PSA 26.03

MR 71.0827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.07819

PM7_Total_Energy_ev -2539.2819

PM7_Electronic_Energy_ev -17533.09149

PM7_Dipole_Debye 12.9473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.402

PM7_LUMO_Energy_ev -3.704

PM7_COSMO_Area_square_ang 275.71

PM7_COSMO_Volue_cubic_ang 299.81

PM7_Electron_Affinity_ev 3.704

PM7_Ionization_Energy_ev 12.402

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -8.053

PM7_Electronigativity_ev 8.053

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 7.455829960910554

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

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

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

InChI 1/C13H20N2O/c1-3-4-5-8-16-14-11-9-12-6-7-13(10-11)15(12)2/h12-13H,5-10H2,1-2H3/p+1/fC13H21N2O/h15H/q+1

InChI_3D 1S/C13H20N2O/c1-3-4-5-8-16-14-11-9-12-6-7-13(10-11)15(12)2/h12-13H,5-10H2,1-2H3/p+1/b14-11-/t12-,13+/m1/s1

AuxInfo 1/1/N:10,11,1,2,12,6,7,13,4,5,3,8,9,14,15,16/E:(6,7)(9,10)(12,13)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;s1;;s2;s12;d3;s8s9s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;/rC:3.1605,-4.5838,0;2.7279,-3.6822,0;;-.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;3.5932,-5.4853,0;-2.8595,4.2911,0;2.2952,-2.7807,0;1.8625,-1.8791,0;.4327,-.9015,0;-1.9728,3.8288,0;1.4298,-.9776,0;-.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;3.1425,-5.7017,0;4.044,-5.269,0;3.8096,-5.9361,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;1.8444,-2.997,0;2.7459,-2.5643,0;1.4117,-2.0955,0;2.3132,-1.6628,0;-1.5826,4.1415,0;

Duplicates CHEMBL109597_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109597_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109597_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109597_p7.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	YELNTEFGUNYOQG-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	7
Chiral_Centers	2
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	2.91
logP	2.1811
PSA	26.03
MR	71.0827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.07819
PM7_Total_Energy_ev	-2539.2819
PM7_Electronic_Energy_ev	-17533.09149
PM7_Dipole_Debye	12.9473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.402
PM7_LUMO_Energy_ev	-3.704
PM7_COSMO_Area_square_ang	275.71
PM7_COSMO_Volue_cubic_ang	299.81
PM7_Electron_Affinity_ev	3.704
PM7_Ionization_Energy_ev	12.402
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-8.053
PM7_Electronigativity_ev	8.053
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	7.455829960910554
OPENEYE_Name	(1~{R},5~{S})-8-methyl-~{N}-pent-3-ynoxy-8-azoniabicyclo[3.2.1]octan-3-imine
SMILES	C(#CCCON=C1CC2CCC(C1)[NH+]2C)C
Canonical_SMILES	CC#CCCO/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C
InChI	1/C13H20N2O/c1-3-4-5-8-16-14-11-9-12-6-7-13(10-11)15(12)2/h12-13H,5-10H2,1-2H3/p+1/fC13H21N2O/h15H/q+1
InChI_3D	1S/C13H20N2O/c1-3-4-5-8-16-14-11-9-12-6-7-13(10-11)15(12)2/h12-13H,5-10H2,1-2H3/p+1/b14-11-/t12-,13+/m1/s1
AuxInfo	1/1/N:10,11,1,2,12,6,7,13,4,5,3,8,9,14,15,16/E:(6,7)(9,10)(12,13)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;s1;;s2;s12;d3;s8s9s11;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;/rC:3.1605,-4.5838,0;2.7279,-3.6822,0;;-.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;3.5932,-5.4853,0;-2.8595,4.2911,0;2.2952,-2.7807,0;1.8625,-1.8791,0;.4327,-.9015,0;-1.9728,3.8288,0;1.4298,-.9776,0;-.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;3.1425,-5.7017,0;4.044,-5.269,0;3.8096,-5.9361,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;1.8444,-2.997,0;2.7459,-2.5643,0;1.4117,-2.0955,0;2.3132,-1.6628,0;-1.5826,4.1415,0;
Duplicates	CHEMBL109597_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109597_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109597_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109597_p7.sdf