CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189279_p0 (2531341)

Formula C₁₁H₁₉N₃

MW 193.29

InChIKey UOGCIQPLIAZGRO-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

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 1.36

logP 2.0476

PSA 42.15

MR 60.6974

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.96673

PM7_Total_Energy_ev -2166.39073

PM7_Electronic_Energy_ev -14082.94763

PM7_Dipole_Debye 3.18683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 249.23

PM7_COSMO_Volue_cubic_ang 269.81

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -4.0655

PM7_Electronigativity_ev 4.0655

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 1.8844248375327786

OPENEYE_Name 6-[3-(dimethylamino)propyl]-4-methyl-pyridin-2-amine

SMILES c1c(cc(nc1CCCN(C)C)N)C

Canonical_SMILES CN(CCCc1cc(C)cc(n1)N)C

InChI 1/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)/f/h12H2

InChI_3D 1S/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)

AuxInfo 1/1/N:6,7,8,10,9,11,1,2,3,4,5,13,12,14/E:(2,3)/F:m/E:m/rA:33nCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;;;s4;s9;s10;d4s5;s5;s7s8s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-.7452,5.4672,0;.7573,4.6056,0;-1.735,2.0001,0;-1.2376,2.8676,0;-.7401,3.7351,0;0,2.0104,0;1.735,2.0001,0;-.2427,4.6026,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.1775,5.2159,0;-.3129,5.7185,0;-.9965,5.8995,0;.7559,5.1056,0;1.2573,4.6071,0;.7588,4.1056,0;-2.1687,2.2489,0;-1.9837,1.5664,0;-1.6713,3.1164,0;-.8038,2.6189,0;-1.1739,3.9839,0;-.3064,3.4864,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL5189279_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p0.sdf

Formula	C₁₁H₁₉N₃
MW	193.29
InChIKey	UOGCIQPLIAZGRO-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
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	1.36
logP	2.0476
PSA	42.15
MR	60.6974
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.96673
PM7_Total_Energy_ev	-2166.39073
PM7_Electronic_Energy_ev	-14082.94763
PM7_Dipole_Debye	3.18683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	249.23
PM7_COSMO_Volue_cubic_ang	269.81
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-4.0655
PM7_Electronigativity_ev	4.0655
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	1.8844248375327786
OPENEYE_Name	6-[3-(dimethylamino)propyl]-4-methyl-pyridin-2-amine
SMILES	c1c(cc(nc1CCCN(C)C)N)C
Canonical_SMILES	CN(CCCc1cc(C)cc(n1)N)C
InChI	1/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)/f/h12H2
InChI_3D	1S/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)
AuxInfo	1/1/N:6,7,8,10,9,11,1,2,3,4,5,13,12,14/E:(2,3)/F:m/E:m/rA:33nCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;;;s4;s9;s10;d4s5;s5;s7s8s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-.7452,5.4672,0;.7573,4.6056,0;-1.735,2.0001,0;-1.2376,2.8676,0;-.7401,3.7351,0;0,2.0104,0;1.735,2.0001,0;-.2427,4.6026,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.1775,5.2159,0;-.3129,5.7185,0;-.9965,5.8995,0;.7559,5.1056,0;1.2573,4.6071,0;.7588,4.1056,0;-2.1687,2.2489,0;-1.9837,1.5664,0;-1.6713,3.1164,0;-.8038,2.6189,0;-1.1739,3.9839,0;-.3064,3.4864,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL5189279_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p0.sdf