CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186489_p7 (2528341)

Formula C₁₂H₂₂N₃

MW 208.33

InChIKey DBXKFDZMVGIZFJ-NSYPWDMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.0206

PSA 43.35

MR 66.7621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.16395

PM7_Total_Energy_ev -2323.64327

PM7_Electronic_Energy_ev -15291.03385

PM7_Dipole_Debye 19.29113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.818

PM7_LUMO_Energy_ev -4.045

PM7_COSMO_Area_square_ang 279.9

PM7_COSMO_Volue_cubic_ang 291.01

PM7_Electron_Affinity_ev 4.045

PM7_Ionization_Energy_ev 10.818

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -7.4315

PM7_Electronigativity_ev 7.4315

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 8.154022183670456

OPENEYE_Name 4-(6-amino-4-methyl-2-pyridyl)butyl-dimethyl-ammonium

SMILES c1c(cc(nc1CCCC[NH+](C)C)N)C

Canonical_SMILES C[NH+](CCCCc1cc(C)cc(n1)N)C

InChI 1/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)/p+1/fC12H22N3/h15H,13H2/q+1

InChI_3D 1S/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)/p+1

AuxInfo 1/1/N:6,7,8,10,11,9,12,1,2,3,4,5,14,13,15/E:(2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;;;s4;s9;s10;s11;d4s5;s5;s7s8s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-4.7075,4.8574,0;-6.0725,4.4874,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-4.3375,3.4925,0;0,2.0104,0;1.735,2.0001,0;-5.205,3.9899,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.2738,4.6087,0;-5.1413,5.1061,0;-4.4588,5.2912,0;-5.8238,4.9211,0;-6.3212,4.0536,0;-6.5062,4.7361,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-4.0888,3.9262,0;-4.5862,3.0587,0;1.7365,2.5001,0;2.1673,1.7489,0;-5.4537,3.5562,0;

Duplicates CHEMBL5186489_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p7.sdf

Formula	C₁₂H₂₂N₃
MW	208.33
InChIKey	DBXKFDZMVGIZFJ-NSYPWDMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.0206
PSA	43.35
MR	66.7621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.16395
PM7_Total_Energy_ev	-2323.64327
PM7_Electronic_Energy_ev	-15291.03385
PM7_Dipole_Debye	19.29113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.818
PM7_LUMO_Energy_ev	-4.045
PM7_COSMO_Area_square_ang	279.9
PM7_COSMO_Volue_cubic_ang	291.01
PM7_Electron_Affinity_ev	4.045
PM7_Ionization_Energy_ev	10.818
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-7.4315
PM7_Electronigativity_ev	7.4315
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	8.154022183670456
OPENEYE_Name	4-(6-amino-4-methyl-2-pyridyl)butyl-dimethyl-ammonium
SMILES	c1c(cc(nc1CCCC[NH+](C)C)N)C
Canonical_SMILES	C[NH+](CCCCc1cc(C)cc(n1)N)C
InChI	1/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)/p+1/fC12H22N3/h15H,13H2/q+1
InChI_3D	1S/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)/p+1
AuxInfo	1/1/N:6,7,8,10,11,9,12,1,2,3,4,5,14,13,15/E:(2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;;;s4;s9;s10;s11;d4s5;s5;s7s8s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-4.7075,4.8574,0;-6.0725,4.4874,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-4.3375,3.4925,0;0,2.0104,0;1.735,2.0001,0;-5.205,3.9899,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.2738,4.6087,0;-5.1413,5.1061,0;-4.4588,5.2912,0;-5.8238,4.9211,0;-6.3212,4.0536,0;-6.5062,4.7361,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-4.0888,3.9262,0;-4.5862,3.0587,0;1.7365,2.5001,0;2.1673,1.7489,0;-5.4537,3.5562,0;
Duplicates	CHEMBL5186489_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p7.sdf