CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109593_p0 (10315)

Formula C₁₃H₂₀N₂O

MW 220.31

InChIKey PHSKCENHPVYLFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 1.9669

PSA 24.83

MR 70.12

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.2011

PM7_Total_Energy_ev -2531.96393

PM7_Electronic_Energy_ev -16825.11423

PM7_Dipole_Debye 2.49165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev 1.077

PM7_COSMO_Area_square_ang 279.74

PM7_COSMO_Volue_cubic_ang 290.19

PM7_Electron_Affinity_ev -1.077

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 10.103

PM7_Global_Hardness_ev 5.0515

PM7_Global_Softness_ev 0.1979610016826685

PM7_Chemical_Potential_ev -3.9745

PM7_Electronigativity_ev 3.9745

PM7_Back_Donation_Energy_ev -1.262875

PM7_Electrophilicity_ev 1.563560353360388

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

SMILES C(#CCON=C1CC2CCC(C1)N2C)CC

Canonical_SMILES CCC#CCO/N=C/1C[C@@H]2CC[C@H](C1)N2C

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

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/b14-11-/t12-,13+/m1/s1

AuxInfo 1/0/N:10,11,12,1,2,6,7,13,4,5,3,8,9,14,15,16/E:(6,7)(9,10)(12,13)/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;2.7098,-4.8001,0;3.6113,-4.3674,0;1.4117,-2.0955,0;2.3132,-1.6628,0;

Duplicates CHEMBL109593_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p0.sdf

Formula	C₁₃H₂₀N₂O
MW	220.31
InChIKey	PHSKCENHPVYLFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	1.9669
PSA	24.83
MR	70.12
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.2011
PM7_Total_Energy_ev	-2531.96393
PM7_Electronic_Energy_ev	-16825.11423
PM7_Dipole_Debye	2.49165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	1.077
PM7_COSMO_Area_square_ang	279.74
PM7_COSMO_Volue_cubic_ang	290.19
PM7_Electron_Affinity_ev	-1.077
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	10.103
PM7_Global_Hardness_ev	5.0515
PM7_Global_Softness_ev	0.1979610016826685
PM7_Chemical_Potential_ev	-3.9745
PM7_Electronigativity_ev	3.9745
PM7_Back_Donation_Energy_ev	-1.262875
PM7_Electrophilicity_ev	1.563560353360388
OPENEYE_Name	(1~{R},5~{S})-8-methyl-~{N}-pent-2-ynoxy-8-azabicyclo[3.2.1]octan-3-imine
SMILES	C(#CCON=C1CC2CCC(C1)N2C)CC
Canonical_SMILES	CCC#CCO/N=C/1C[C@@H]2CC[C@H](C1)N2C
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
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/b14-11-/t12-,13+/m1/s1
AuxInfo	1/0/N:10,11,12,1,2,6,7,13,4,5,3,8,9,14,15,16/E:(6,7)(9,10)(12,13)/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;2.7098,-4.8001,0;3.6113,-4.3674,0;1.4117,-2.0955,0;2.3132,-1.6628,0;
Duplicates	CHEMBL109593_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109593_p0.sdf