CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186489_p0 (2528340)

Formula C₁₂H₂₁N₃

MW 207.32

InChIKey DBXKFDZMVGIZFJ-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.4377

PSA 42.15

MR 65.5044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.86269

PM7_Total_Energy_ev -2316.48988

PM7_Electronic_Energy_ev -15014.95692

PM7_Dipole_Debye 1.54679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 278.35

PM7_COSMO_Volue_cubic_ang 288.08

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -4.247

PM7_Electronigativity_ev 4.247

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 2.0339432792061345

OPENEYE_Name 6-[4-(dimethylamino)butyl]-4-methyl-pyridin-2-amine

SMILES c1c(cc(nc1CCCCN(C)C)N)C

Canonical_SMILES CN(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)/f/h13H2

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)

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:36nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-6.0695,3.4874,0;-5.2079,4.9899,0;-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;-6.3208,3.9196,0;-5.8183,3.0551,0;-6.5018,3.2361,0;-5.7079,4.9884,0;-4.7079,4.9914,0;-5.2094,5.4899,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL5186489_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p0.sdf

Formula	C₁₂H₂₁N₃
MW	207.32
InChIKey	DBXKFDZMVGIZFJ-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.4377
PSA	42.15
MR	65.5044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.86269
PM7_Total_Energy_ev	-2316.48988
PM7_Electronic_Energy_ev	-15014.95692
PM7_Dipole_Debye	1.54679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	278.35
PM7_COSMO_Volue_cubic_ang	288.08
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-4.247
PM7_Electronigativity_ev	4.247
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	2.0339432792061345
OPENEYE_Name	6-[4-(dimethylamino)butyl]-4-methyl-pyridin-2-amine
SMILES	c1c(cc(nc1CCCCN(C)C)N)C
Canonical_SMILES	CN(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)/f/h13H2
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)
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:36nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-6.0695,3.4874,0;-5.2079,4.9899,0;-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;-6.3208,3.9196,0;-5.8183,3.0551,0;-6.5018,3.2361,0;-5.7079,4.9884,0;-4.7079,4.9914,0;-5.2094,5.4899,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.5862,3.0587,0;-4.0888,3.9262,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL5186489_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186489_p0.sdf