CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191295_p7 (2533594)

Formula C₁₀H₁₈N₃

MW 180.27

InChIKey MOHLCKRYTZYOGZ-QTXSBLJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.6792

PSA 55.52

MR 57.0538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.05165

PM7_Total_Energy_ev -2023.96361

PM7_Electronic_Energy_ev -12675.35461

PM7_Dipole_Debye 13.40913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.516

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 238.61

PM7_COSMO_Volue_cubic_ang 246.57

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 11.516

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -7.644

PM7_Electronigativity_ev 7.644

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 7.54529132231405

OPENEYE_Name 3-(6-amino-4-methyl-2-pyridyl)propyl-methyl-ammonium

SMILES c1c(cc(nc1CCC[NH2+]C)N)C

Canonical_SMILES C[NH2+]CCCc1cc(C)cc(n1)N

InChI 1/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)/p+1/fC10H18N3/h12H,11H2/q+1

InChI_3D 1S/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)/p+1

AuxInfo 1/1/N:6,7,9,8,10,1,2,3,4,5,12,13,11/F:m/rA:31nCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;;s4;s8;s9;d4s5;s5;s7s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-5.205,3.9899,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;0,2.0104,0;1.735,2.0001,0;-4.3375,3.4925,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.2213,3.4288,0;-3.7187,2.5613,0;1.7365,2.5001,0;2.1673,1.7489,0;-4.5862,3.0587,0;-4.0888,3.9262,0;

Duplicates CHEMBL5191295_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p7.sdf

Formula	C₁₀H₁₈N₃
MW	180.27
InChIKey	MOHLCKRYTZYOGZ-QTXSBLJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.6792
PSA	55.52
MR	57.0538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.05165
PM7_Total_Energy_ev	-2023.96361
PM7_Electronic_Energy_ev	-12675.35461
PM7_Dipole_Debye	13.40913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.516
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	238.61
PM7_COSMO_Volue_cubic_ang	246.57
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	11.516
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-7.644
PM7_Electronigativity_ev	7.644
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	7.54529132231405
OPENEYE_Name	3-(6-amino-4-methyl-2-pyridyl)propyl-methyl-ammonium
SMILES	c1c(cc(nc1CCC[NH2+]C)N)C
Canonical_SMILES	C[NH2+]CCCc1cc(C)cc(n1)N
InChI	1/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)/p+1/fC10H18N3/h12H,11H2/q+1
InChI_3D	1S/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)/p+1
AuxInfo	1/1/N:6,7,9,8,10,1,2,3,4,5,12,13,11/F:m/rA:31nCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;;s4;s8;s9;d4s5;s5;s7s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-5.205,3.9899,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;0,2.0104,0;1.735,2.0001,0;-4.3375,3.4925,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.2213,3.4288,0;-3.7187,2.5613,0;1.7365,2.5001,0;2.1673,1.7489,0;-4.5862,3.0587,0;-4.0888,3.9262,0;
Duplicates	CHEMBL5191295_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p7.sdf