CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109647_p7 (10379)

Formula C₁₁H₁₉N₂O

MW 195.28

InChIKey QOIDWPGIOMVOIY-RIARZEKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 7

Chiral_Centers 0

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 2.49

logP 1.6501

PSA 26.03

MR 63.5827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.73741

PM7_Total_Energy_ev -2266.25177

PM7_Electronic_Energy_ev -13934.25014

PM7_Dipole_Debye 14.65186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.427

PM7_LUMO_Energy_ev -4.059

PM7_COSMO_Area_square_ang 264.02

PM7_COSMO_Volue_cubic_ang 265.95

PM7_Electron_Affinity_ev 4.059

PM7_Ionization_Energy_ev 12.427

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -8.243

PM7_Electronigativity_ev 8.243

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 8.119867232313576

OPENEYE_Name 1-methyl-~{N}-pent-2-ynoxy-piperidin-1-ium-4-imine

SMILES C(#CCON=C1CC[NH+](CC1)C)CC

Canonical_SMILES CCC#CCO/N=C/1CC[N@H+](CC1)C

InChI 1/C11H18N2O/c1-3-4-5-10-14-12-11-6-8-13(2)9-7-11/h3,6-10H2,1-2H3/p+1/fC11H19N2O/h13H/q+1

InChI_3D 1S/C11H18N2O/c1-3-4-5-10-14-12-11-6-8-13(2)9-7-11/h3,6-10H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,10,1,2,4,5,6,7,11,3,12,13,14/E:(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;;s1s8;s2;d3;s6s7s9;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-6.5,0;-1.1275,3.3488,0;.866,-5.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.366,-5.5,0;.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;.3221,2.3928,0;

Duplicates CHEMBL109647_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p7.sdf

Formula	C₁₁H₁₉N₂O
MW	195.28
InChIKey	QOIDWPGIOMVOIY-RIARZEKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	7
Chiral_Centers	0
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	2.49
logP	1.6501
PSA	26.03
MR	63.5827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.73741
PM7_Total_Energy_ev	-2266.25177
PM7_Electronic_Energy_ev	-13934.25014
PM7_Dipole_Debye	14.65186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.427
PM7_LUMO_Energy_ev	-4.059
PM7_COSMO_Area_square_ang	264.02
PM7_COSMO_Volue_cubic_ang	265.95
PM7_Electron_Affinity_ev	4.059
PM7_Ionization_Energy_ev	12.427
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-8.243
PM7_Electronigativity_ev	8.243
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	8.119867232313576
OPENEYE_Name	1-methyl-~{N}-pent-2-ynoxy-piperidin-1-ium-4-imine
SMILES	C(#CCON=C1CC[NH+](CC1)C)CC
Canonical_SMILES	CCC#CCO/N=C/1CC[N@H+](CC1)C
InChI	1/C11H18N2O/c1-3-4-5-10-14-12-11-6-8-13(2)9-7-11/h3,6-10H2,1-2H3/p+1/fC11H19N2O/h13H/q+1
InChI_3D	1S/C11H18N2O/c1-3-4-5-10-14-12-11-6-8-13(2)9-7-11/h3,6-10H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,10,1,2,4,5,6,7,11,3,12,13,14/E:(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;;s1s8;s2;d3;s6s7s9;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-6.5,0;-1.1275,3.3488,0;.866,-5.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.366,-5.5,0;.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;.3221,2.3928,0;
Duplicates	CHEMBL109647_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109647_p7.sdf