CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189279_p7 (2531342)

Formula C₁₁H₂₀N₃

MW 194.3

InChIKey UOGCIQPLIAZGRO-MFNCGDTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

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 1.36

logP 0.6305

PSA 43.35

MR 61.9551

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.77833

PM7_Total_Energy_ev -2174.10346

PM7_Electronic_Energy_ev -14946.06968

PM7_Dipole_Debye 6.46727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.185

PM7_LUMO_Energy_ev -3.364

PM7_COSMO_Area_square_ang 238.68

PM7_COSMO_Volue_cubic_ang 270.93

PM7_Electron_Affinity_ev 3.364

PM7_Ionization_Energy_ev 12.185

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -7.7745

PM7_Electronigativity_ev 7.7745

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 6.852153979140687

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

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

Canonical_SMILES C[NH+](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)/p+1/fC11H20N3/h14H,12H2/q+1

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)/p+1

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:34nCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;.6248,4.1052,0;.2548,5.4701,0;-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;.3761,3.6714,0;.8735,4.5389,0;1.0586,3.8565,0;.6885,5.2214,0;-.179,5.7189,0;.5035,5.9039,0;-2.1687,2.2489,0;-1.9837,1.5664,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.3064,3.4864,0;-1.1739,3.9839,0;1.7365,2.5001,0;2.1673,1.7489,0;-.6764,4.8514,0;

Duplicates CHEMBL5189279_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p7.sdf

Formula	C₁₁H₂₀N₃
MW	194.3
InChIKey	UOGCIQPLIAZGRO-MFNCGDTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
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	1.36
logP	0.6305
PSA	43.35
MR	61.9551
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.77833
PM7_Total_Energy_ev	-2174.10346
PM7_Electronic_Energy_ev	-14946.06968
PM7_Dipole_Debye	6.46727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.185
PM7_LUMO_Energy_ev	-3.364
PM7_COSMO_Area_square_ang	238.68
PM7_COSMO_Volue_cubic_ang	270.93
PM7_Electron_Affinity_ev	3.364
PM7_Ionization_Energy_ev	12.185
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-7.7745
PM7_Electronigativity_ev	7.7745
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	6.852153979140687
OPENEYE_Name	3-(6-amino-4-methyl-2-pyridyl)propyl-dimethyl-ammonium
SMILES	c1c(cc(nc1CCC[NH+](C)C)N)C
Canonical_SMILES	C[NH+](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)/p+1/fC11H20N3/h14H,12H2/q+1
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)/p+1
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:34nCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;.6248,4.1052,0;.2548,5.4701,0;-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;.3761,3.6714,0;.8735,4.5389,0;1.0586,3.8565,0;.6885,5.2214,0;-.179,5.7189,0;.5035,5.9039,0;-2.1687,2.2489,0;-1.9837,1.5664,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.3064,3.4864,0;-1.1739,3.9839,0;1.7365,2.5001,0;2.1673,1.7489,0;-.6764,4.8514,0;
Duplicates	CHEMBL5189279_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189279_p7.sdf