CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109727_s0_p7 (10468)

Formula C₁₂H₁₉N₂O

MW 207.29

InChIKey YKHUDEZNZSKVOC-DOGNIWNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

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 2.77

logP 1.7894

PSA 26.03

MR 66.2757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.23047

PM7_Total_Energy_ev -2389.05586

PM7_Electronic_Energy_ev -16066.04684

PM7_Dipole_Debye 11.99939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.781

PM7_LUMO_Energy_ev -3.755

PM7_COSMO_Area_square_ang 255.02

PM7_COSMO_Volue_cubic_ang 277.8

PM7_Electron_Affinity_ev 3.755

PM7_Ionization_Energy_ev 12.781

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -8.268

PM7_Electronigativity_ev 8.268

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 7.573656547750942

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

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

Canonical_SMILES C[C@@H](O/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C)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/p+1/fC12H19N2O/h14H/q+1

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/p+1/b13-10-/t9-,11-,12+/m1/s1

AuxInfo 1/1/N:1,10,11,2,6,7,4,5,12,3,8,9,13,14,15/E:(5,6)(7,8)(11,12)/F:m/E:m/rA:34cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s14;/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;-2.8595,4.2911,0;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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;2.0788,-2.3299,0;-1.5826,4.1415,0;

Duplicates CHEMBL109727_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p7.sdf

Formula	C₁₂H₁₉N₂O
MW	207.29
InChIKey	YKHUDEZNZSKVOC-DOGNIWNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
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	2.77
logP	1.7894
PSA	26.03
MR	66.2757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.23047
PM7_Total_Energy_ev	-2389.05586
PM7_Electronic_Energy_ev	-16066.04684
PM7_Dipole_Debye	11.99939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.781
PM7_LUMO_Energy_ev	-3.755
PM7_COSMO_Area_square_ang	255.02
PM7_COSMO_Volue_cubic_ang	277.8
PM7_Electron_Affinity_ev	3.755
PM7_Ionization_Energy_ev	12.781
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-8.268
PM7_Electronigativity_ev	8.268
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	7.573656547750942
OPENEYE_Name	(1~{R},5~{S})-8-methyl-~{N}-[(1~{R})-1-methylprop-2-ynoxy]-8-azoniabicyclo[3.2.1]octan-3-imine
SMILES	C#CC(C)ON=C1CC2CCC(C1)[NH+]2C
Canonical_SMILES	C[C@@H](O/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C)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/p+1/fC12H19N2O/h14H/q+1
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/p+1/b13-10-/t9-,11-,12+/m1/s1
AuxInfo	1/1/N:1,10,11,2,6,7,4,5,12,3,8,9,13,14,15/E:(5,6)(7,8)(11,12)/F:m/E:m/rA:34cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s14;/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;-2.8595,4.2911,0;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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;2.0788,-2.3299,0;-1.5826,4.1415,0;
Duplicates	CHEMBL109727_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109727_s0_p7.sdf