CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196907_p7 (2539760)

Formula C₁₉H₂₆N₅O

MW 340.45

InChIKey IYGAONGGGBUERM-RCJYFIFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 0.9877

PSA 63.42

MR 102.126

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.79688

PM7_Total_Energy_ev -3904.23224

PM7_Electronic_Energy_ev -32371.77294

PM7_Dipole_Debye 13.60246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.719

PM7_LUMO_Energy_ev -3.594

PM7_COSMO_Area_square_ang 376.4

PM7_COSMO_Volue_cubic_ang 438.09

PM7_Electron_Affinity_ev 3.594

PM7_Ionization_Energy_ev 11.719

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -7.6565

PM7_Electronigativity_ev 7.6565

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 7.215014430769231

OPENEYE_Name dimethyl-[2-[2-pyridyl-[(~{E})-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]amino]ethyl]ammonium

SMILES c1ccnc(c1)N(C(=O)C=Cc2c(nc(c(n2)C)C)C)CC[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC19H26N5O/h23H/q+1

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/p+1/b10-9+

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;2.7438,4.9972,0;1.7468,6.0001,0;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;2.7424,4.4972,0;2.7453,5.4972,0;3.2438,4.9957,0;2.2468,5.9987,0;1.7483,6.5001,0;1.2468,6.0016,0;2.2379,2.9987,0;1.2379,3.0016,0;2.2409,3.9987,0;1.2409,4.0016,0;1.2438,5.0016,0;

Duplicates CHEMBL5196907_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p7.sdf

Formula	C₁₉H₂₆N₅O
MW	340.45
InChIKey	IYGAONGGGBUERM-RCJYFIFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	0.9877
PSA	63.42
MR	102.126
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.79688
PM7_Total_Energy_ev	-3904.23224
PM7_Electronic_Energy_ev	-32371.77294
PM7_Dipole_Debye	13.60246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.719
PM7_LUMO_Energy_ev	-3.594
PM7_COSMO_Area_square_ang	376.4
PM7_COSMO_Volue_cubic_ang	438.09
PM7_Electron_Affinity_ev	3.594
PM7_Ionization_Energy_ev	11.719
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-7.6565
PM7_Electronigativity_ev	7.6565
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	7.215014430769231
OPENEYE_Name	dimethyl-[2-[2-pyridyl-[(~{E})-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]amino]ethyl]ammonium
SMILES	c1ccnc(c1)N(C(=O)C=Cc2c(nc(c(n2)C)C)C)CC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC19H26N5O/h23H/q+1
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/p+1/b10-9+
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;2.7438,4.9972,0;1.7468,6.0001,0;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;2.7424,4.4972,0;2.7453,5.4972,0;3.2438,4.9957,0;2.2468,5.9987,0;1.7483,6.5001,0;1.2468,6.0016,0;2.2379,2.9987,0;1.2379,3.0016,0;2.2409,3.9987,0;1.2409,4.0016,0;1.2438,5.0016,0;
Duplicates	CHEMBL5196907_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196907_p7.sdf