CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111120_p7 (12076)

Formula C₉H₁₅N₂O

MW 167.23

InChIKey SGPLJQITXRLGJS-IRMBBALUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 5

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 1.55

logP 0.8699

PSA 26.03

MR 53.9687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.30753

PM7_Total_Energy_ev -1966.03962

PM7_Electronic_Energy_ev -11257.83218

PM7_Dipole_Debye 12.01299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.917

PM7_LUMO_Energy_ev -4.136

PM7_COSMO_Area_square_ang 223.95

PM7_COSMO_Volue_cubic_ang 227.93

PM7_Electron_Affinity_ev 4.136

PM7_Ionization_Energy_ev 12.917

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -8.5265

PM7_Electronigativity_ev 8.5265

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 8.2793761815283

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

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

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

InChI 1/C9H14N2O/c1-3-8-12-10-9-4-6-11(2)7-5-9/h1H,4-8H2,2H3/p+1/fC9H15N2O/h11H/q+1

InChI_3D 1S/C9H14N2O/c1-3-8-12-10-9-4-6-11(2)7-5-9/h1H,4-8H2,2H3/p+1

AuxInfo 1/1/N:1,8,2,4,5,6,7,9,3,10,11,12/E:(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;s2;d3;s6s7s8;s9s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s11;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.866,-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.366,-2.5,0;1.366,-2.5,0;.3221,2.3928,0;

Duplicates CHEMBL111120_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p7.sdf

Formula	C₉H₁₅N₂O
MW	167.23
InChIKey	SGPLJQITXRLGJS-IRMBBALUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	5
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	1.55
logP	0.8699
PSA	26.03
MR	53.9687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.30753
PM7_Total_Energy_ev	-1966.03962
PM7_Electronic_Energy_ev	-11257.83218
PM7_Dipole_Debye	12.01299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.917
PM7_LUMO_Energy_ev	-4.136
PM7_COSMO_Area_square_ang	223.95
PM7_COSMO_Volue_cubic_ang	227.93
PM7_Electron_Affinity_ev	4.136
PM7_Ionization_Energy_ev	12.917
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-8.5265
PM7_Electronigativity_ev	8.5265
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	8.2793761815283
OPENEYE_Name	1-methyl-~{N}-prop-2-ynoxy-piperidin-1-ium-4-imine
SMILES	C#CCON=C1CC[NH+](CC1)C
Canonical_SMILES	C#CCO/N=C/1CC[N@H+](CC1)C
InChI	1/C9H14N2O/c1-3-8-12-10-9-4-6-11(2)7-5-9/h1H,4-8H2,2H3/p+1/fC9H15N2O/h11H/q+1
InChI_3D	1S/C9H14N2O/c1-3-8-12-10-9-4-6-11(2)7-5-9/h1H,4-8H2,2H3/p+1
AuxInfo	1/1/N:1,8,2,4,5,6,7,9,3,10,11,12/E:(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;s2;d3;s6s7s8;s9s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s11;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.866,-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.366,-2.5,0;1.366,-2.5,0;.3221,2.3928,0;
Duplicates	CHEMBL111120_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111120_p7.sdf