CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109985_p7 (10771)

Formula C₁₀H₁₇N₂O

MW 181.26

InChIKey LFWAHJWATVJSQS-HKJJKMDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 6

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 1.63

logP 1.26

PSA 26.03

MR 58.7757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.45543

PM7_Total_Energy_ev -2116.11343

PM7_Electronic_Energy_ev -12760.09903

PM7_Dipole_Debye 13.38333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.975

PM7_LUMO_Energy_ev -4.098

PM7_COSMO_Area_square_ang 240.45

PM7_COSMO_Volue_cubic_ang 250.21

PM7_Electron_Affinity_ev 4.098

PM7_Ionization_Energy_ev 12.975

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -8.5365

PM7_Electronigativity_ev 8.5365

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 8.209060746873943

OPENEYE_Name ~{N}-but-3-ynoxy-1-methyl-piperidin-1-ium-4-imine

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

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

InChI 1/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h1H,4-9H2,2H3/p+1/fC10H17N2O/h12H/q+1

InChI_3D 1S/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h1H,4-9H2,2H3/p+1

AuxInfo 1/1/N:1,8,2,9,4,5,6,7,10,3,11,12,13/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;s2;s9;d3;s6s7s8;s10s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:.866,-5.5,0;.866,-4.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;.866,-3.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.866,-6,0;-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,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;.3221,2.3928,0;

Duplicates CHEMBL109985_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p7.sdf

Formula	C₁₀H₁₇N₂O
MW	181.26
InChIKey	LFWAHJWATVJSQS-HKJJKMDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	6
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	1.63
logP	1.26
PSA	26.03
MR	58.7757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.45543
PM7_Total_Energy_ev	-2116.11343
PM7_Electronic_Energy_ev	-12760.09903
PM7_Dipole_Debye	13.38333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.975
PM7_LUMO_Energy_ev	-4.098
PM7_COSMO_Area_square_ang	240.45
PM7_COSMO_Volue_cubic_ang	250.21
PM7_Electron_Affinity_ev	4.098
PM7_Ionization_Energy_ev	12.975
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-8.5365
PM7_Electronigativity_ev	8.5365
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	8.209060746873943
OPENEYE_Name	~{N}-but-3-ynoxy-1-methyl-piperidin-1-ium-4-imine
SMILES	C#CCCON=C1CC[NH+](CC1)C
Canonical_SMILES	C#CCCO/N=C/1CC[N@H+](CC1)C
InChI	1/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h1H,4-9H2,2H3/p+1/fC10H17N2O/h12H/q+1
InChI_3D	1S/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h1H,4-9H2,2H3/p+1
AuxInfo	1/1/N:1,8,2,9,4,5,6,7,10,3,11,12,13/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;;s2;s9;d3;s6s7s8;s10s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:.866,-5.5,0;.866,-4.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;.866,-3.5,0;.866,-2.5,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.866,-6,0;-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,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;.3221,2.3928,0;
Duplicates	CHEMBL109985_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109985_p7.sdf