CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196907_p0 (2539759)

Formula C₁₉H₂₅N₅O

MW 339.44

InChIKey IYGAONGGGBUERM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.4048

PSA 62.22

MR 100.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.17149

PM7_Total_Energy_ev -3896.71152

PM7_Electronic_Energy_ev -31651.9019

PM7_Dipole_Debye 3.37478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 380.48

PM7_COSMO_Volue_cubic_ang 434.96

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 3.168505317760668

OPENEYE_Name (~{E})-~{N}-[2-(dimethylamino)ethyl]-~{N}-(2-pyridyl)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enamide

SMILES c1ccnc(c1)N(C(=O)C=Cc2c(nc(c(n2)C)C)C)CCN(C)C

Canonical_SMILES CN(CCN(c1ccccn1)C(=O)/C=C/c1nc(C)c(nc1C)C)C

InChI 1/C19H25N5O/c1-14-15(2)22-17(16(3)21-14)9-10-19(25)24(13-12-23(4)5)18-8-6-7-11-20-18/h6-11H,12-13H2,1-5H3

InChI_3D 1S/C19H25N5O/c1-14-15(2)22-17(16(3)21-14)9-10-19(25)24(13-12-23(4)5)18-8-6-7-11-20-18/h6-11H,12-13H2,1-5H3/b10-9+

AuxInfo 1/0/N:15,14,13,16,17,1,2,3,10,11,4,19,18,8,7,6,5,9,12,20,22,21,24,23,25/E:(4,5)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5;w10;s11;s6;s7;s8;;;;s18;d4s9;s5d7;s6d8;s9s12s18;s16s17s19;d12;s1;s2;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.1991,1.9899,0;6.0687,1.486,0;6.0688,3.4909,0;6.9385,2.987,0;.8675,1.5027,0;4.3316,1.4925,0;3.467,1.995,0;2.5995,1.4976,0;6.0643,.486,0;6.069,4.4909,0;7.8039,3.4882,0;.8793,5.5027,0;2.6113,5.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;5.2034,2.9899,0;6.9427,1.9821,0;1.735,2.0001,0;1.7438,5.0001,0;2.5966,.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3301,.9925,0;3.4685,2.495,0;5.5643,.4882,0;6.5643,.4838,0;6.0621,-.014,0;6.569,4.4908,0;5.569,4.491,0;6.0691,4.9909,0;8.0544,3.0555,0;7.5533,3.9209,0;8.2365,3.7387,0;1.1306,5.935,0;.628,5.0704,0;.447,5.754,0;2.3626,5.9313,0;2.8601,5.0638,0;3.0451,5.7463,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2409,3.9987,0;

Duplicates CHEMBL5196907_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p0.sdf

Formula	C₁₉H₂₅N₅O
MW	339.44
InChIKey	IYGAONGGGBUERM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.4048
PSA	62.22
MR	100.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.17149
PM7_Total_Energy_ev	-3896.71152
PM7_Electronic_Energy_ev	-31651.9019
PM7_Dipole_Debye	3.37478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	380.48
PM7_COSMO_Volue_cubic_ang	434.96
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	3.168505317760668
OPENEYE_Name	(~{E})-~{N}-[2-(dimethylamino)ethyl]-~{N}-(2-pyridyl)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enamide
SMILES	c1ccnc(c1)N(C(=O)C=Cc2c(nc(c(n2)C)C)C)CCN(C)C
Canonical_SMILES	CN(CCN(c1ccccn1)C(=O)/C=C/c1nc(C)c(nc1C)C)C
InChI	1/C19H25N5O/c1-14-15(2)22-17(16(3)21-14)9-10-19(25)24(13-12-23(4)5)18-8-6-7-11-20-18/h6-11H,12-13H2,1-5H3
InChI_3D	1S/C19H25N5O/c1-14-15(2)22-17(16(3)21-14)9-10-19(25)24(13-12-23(4)5)18-8-6-7-11-20-18/h6-11H,12-13H2,1-5H3/b10-9+
AuxInfo	1/0/N:15,14,13,16,17,1,2,3,10,11,4,19,18,8,7,6,5,9,12,20,22,21,24,23,25/E:(4,5)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5;w10;s11;s6;s7;s8;;;;s18;d4s9;s5d7;s6d8;s9s12s18;s16s17s19;d12;s1;s2;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.1991,1.9899,0;6.0687,1.486,0;6.0688,3.4909,0;6.9385,2.987,0;.8675,1.5027,0;4.3316,1.4925,0;3.467,1.995,0;2.5995,1.4976,0;6.0643,.486,0;6.069,4.4909,0;7.8039,3.4882,0;.8793,5.5027,0;2.6113,5.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;5.2034,2.9899,0;6.9427,1.9821,0;1.735,2.0001,0;1.7438,5.0001,0;2.5966,.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3301,.9925,0;3.4685,2.495,0;5.5643,.4882,0;6.5643,.4838,0;6.0621,-.014,0;6.569,4.4908,0;5.569,4.491,0;6.0691,4.9909,0;8.0544,3.0555,0;7.5533,3.9209,0;8.2365,3.7387,0;1.1306,5.935,0;.628,5.0704,0;.447,5.754,0;2.3626,5.9313,0;2.8601,5.0638,0;3.0451,5.7463,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2409,3.9987,0;
Duplicates	CHEMBL5196907_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p0.sdf