CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191295_p0 (2533593)

Formula C₁₀H₁₇N₃

MW 179.26

InChIKey MOHLCKRYTZYOGZ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.0963

PSA 50.94

MR 55.7961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.66648

PM7_Total_Energy_ev -2016.73508

PM7_Electronic_Energy_ev -12348.50246

PM7_Dipole_Debye 3.32279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 237.32

PM7_COSMO_Volue_cubic_ang 243.82

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.1026508511108655

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

SMILES c1c(cc(nc1CCCNC)N)C

Canonical_SMILES CNCCCc1cc(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)/f/h11H2

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)

AuxInfo 1/1/N:6,7,9,8,10,1,2,3,4,5,12,13,11/F:m/rA:30nCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-5.202,2.9899,0;-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;-5.4533,3.4222,0;-5.6343,2.7386,0;-4.9508,2.5576,0;-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;-4.339,3.9925,0;

Duplicates CHEMBL5191295_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p0.sdf

Formula	C₁₀H₁₇N₃
MW	179.26
InChIKey	MOHLCKRYTZYOGZ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.0963
PSA	50.94
MR	55.7961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.66648
PM7_Total_Energy_ev	-2016.73508
PM7_Electronic_Energy_ev	-12348.50246
PM7_Dipole_Debye	3.32279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	237.32
PM7_COSMO_Volue_cubic_ang	243.82
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.1026508511108655
OPENEYE_Name	4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
SMILES	c1c(cc(nc1CCCNC)N)C
Canonical_SMILES	CNCCCc1cc(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)/f/h11H2
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)
AuxInfo	1/1/N:6,7,9,8,10,1,2,3,4,5,12,13,11/F:m/rA:30nCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-5.202,2.9899,0;-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;-5.4533,3.4222,0;-5.6343,2.7386,0;-4.9508,2.5576,0;-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;-4.339,3.9925,0;
Duplicates	CHEMBL5191295_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191295_p0.sdf