CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109727_s0_p0 (10467)

Formula C₁₂H₁₈N₂O

MW 206.29

InChIKey YKHUDEZNZSKVOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

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 2.77

logP 1.5752

PSA 24.83

MR 65.313

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.39962

PM7_Total_Energy_ev -2381.88676

PM7_Electronic_Energy_ev -15719.06744

PM7_Dipole_Debye 2.68411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev 1.006

PM7_COSMO_Area_square_ang 253.1

PM7_COSMO_Volue_cubic_ang 273.13

PM7_Electron_Affinity_ev -1.006

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 10.076

PM7_Global_Hardness_ev 5.038

PM7_Global_Softness_ev 0.19849146486701072

PM7_Chemical_Potential_ev -4.032

PM7_Electronigativity_ev 4.032

PM7_Back_Donation_Energy_ev -1.2595

PM7_Electrophilicity_ev 1.613440254069075

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

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

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

InChI 1/C12H18N2O/c1-4-9(2)15-13-10-7-11-5-6-12(8-10)14(11)3/h1,9,11-12H,5-8H2,2-3H3

InChI_3D 1S/C12H18N2O/c1-4-9(2)15-13-10-7-11-5-6-12(8-10)14(11)3/h1,9,11-12H,5-8H2,2-3H3/b13-10-/t9-,11-,12+/m1/s1

AuxInfo 1/0/N:1,10,11,2,6,7,4,5,12,3,8,9,13,14,15/E:(5,6)(7,8)(11,12)/rA:33cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;;;s2s10;d3;s8s9s11;s12s13;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:.0594,-2.7445,0;.9609,-2.3118,0;;-.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;2.764,-1.4465,0;-2.0701,4.8241,0;1.8625,-1.8791,0;.4327,-.9015,0;-1.9728,3.8288,0;1.4298,-.9776,0;-.3914,-2.9609,0;-.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;2.5477,-.9957,0;2.9804,-1.8972,0;3.2148,-1.2301,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;2.0788,-2.3299,0;

Duplicates CHEMBL109727_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p0.sdf

Formula	C₁₂H₁₈N₂O
MW	206.29
InChIKey	YKHUDEZNZSKVOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
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	2.77
logP	1.5752
PSA	24.83
MR	65.313
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.39962
PM7_Total_Energy_ev	-2381.88676
PM7_Electronic_Energy_ev	-15719.06744
PM7_Dipole_Debye	2.68411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	1.006
PM7_COSMO_Area_square_ang	253.1
PM7_COSMO_Volue_cubic_ang	273.13
PM7_Electron_Affinity_ev	-1.006
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	10.076
PM7_Global_Hardness_ev	5.038
PM7_Global_Softness_ev	0.19849146486701072
PM7_Chemical_Potential_ev	-4.032
PM7_Electronigativity_ev	4.032
PM7_Back_Donation_Energy_ev	-1.2595
PM7_Electrophilicity_ev	1.613440254069075
OPENEYE_Name	(1~{R},5~{S})-8-methyl-~{N}-[(1~{R})-1-methylprop-2-ynoxy]-8-azabicyclo[3.2.1]octan-3-imine
SMILES	C#CC(C)ON=C1CC2CCC(C1)N2C
Canonical_SMILES	C[C@@H](O/N=C/1C[C@@H]2CC[C@H](C1)N2C)C#C
InChI	1/C12H18N2O/c1-4-9(2)15-13-10-7-11-5-6-12(8-10)14(11)3/h1,9,11-12H,5-8H2,2-3H3
InChI_3D	1S/C12H18N2O/c1-4-9(2)15-13-10-7-11-5-6-12(8-10)14(11)3/h1,9,11-12H,5-8H2,2-3H3/b13-10-/t9-,11-,12+/m1/s1
AuxInfo	1/0/N:1,10,11,2,6,7,4,5,12,3,8,9,13,14,15/E:(5,6)(7,8)(11,12)/rA:33cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;;;s2s10;d3;s8s9s11;s12s13;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:.0594,-2.7445,0;.9609,-2.3118,0;;-.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;2.764,-1.4465,0;-2.0701,4.8241,0;1.8625,-1.8791,0;.4327,-.9015,0;-1.9728,3.8288,0;1.4298,-.9776,0;-.3914,-2.9609,0;-.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;2.5477,-.9957,0;2.9804,-1.8972,0;3.2148,-1.2301,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;2.0788,-2.3299,0;
Duplicates	CHEMBL109727_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p0.sdf