CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109593_p7 (10316)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey PHSKCENHPVYLFV-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 3

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 3.18

logP 2.1811

PSA 26.03

MR 71.0827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.13099

PM7_Total_Energy_ev -2539.1722

PM7_Electronic_Energy_ev -17182.81826

PM7_Dipole_Debye 13.50373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.329

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 281.06

PM7_COSMO_Volue_cubic_ang 294.24

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 12.329

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -8.022

PM7_Electronigativity_ev 8.022

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 7.470685395867193

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

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

Canonical_SMILES CCC#CCO/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,3,6-10H2,1-2H3/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,3,6-10H2,1-2H3/p+1/b14-11-/t12-,13+/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,6,7,13,4,5,3,8,9,14,15,16/E:(6,7)(9,10)(12,13)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;;;s1s10;s2;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:2.7279,-3.6822,0;2.2952,-2.7807,0;;-.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;3.1605,-4.5838,0;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;2.7098,-4.8001,0;3.6113,-4.3674,0;1.4117,-2.0955,0;2.3132,-1.6628,0;-1.5826,4.1415,0;

Duplicates CHEMBL109593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p7.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	PHSKCENHPVYLFV-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	3
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	3.18
logP	2.1811
PSA	26.03
MR	71.0827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.13099
PM7_Total_Energy_ev	-2539.1722
PM7_Electronic_Energy_ev	-17182.81826
PM7_Dipole_Debye	13.50373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.329
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	281.06
PM7_COSMO_Volue_cubic_ang	294.24
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	12.329
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-8.022
PM7_Electronigativity_ev	8.022
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	7.470685395867193
OPENEYE_Name	(1~{R},5~{S})-8-methyl-~{N}-pent-2-ynoxy-8-azoniabicyclo[3.2.1]octan-3-imine
SMILES	C(#CCON=C1CC2CCC(C1)[NH+]2C)CC
Canonical_SMILES	CCC#CCO/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,3,6-10H2,1-2H3/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,3,6-10H2,1-2H3/p+1/b14-11-/t12-,13+/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,6,7,13,4,5,3,8,9,14,15,16/E:(6,7)(9,10)(12,13)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;;;s1s10;s2;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:2.7279,-3.6822,0;2.2952,-2.7807,0;;-.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;3.1605,-4.5838,0;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;2.7098,-4.8001,0;3.6113,-4.3674,0;1.4117,-2.0955,0;2.3132,-1.6628,0;-1.5826,4.1415,0;
Duplicates	CHEMBL109593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p7.sdf