CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186145_t1 (2527972)

Formula C₁₉H₂₁N₅O₂

MW 351.41

InChIKey RZPJFYZNGVLPIL-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.5286

PSA 84.31

MR 99.8594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.74884

PM7_Total_Energy_ev -4136.32634

PM7_Electronic_Energy_ev -33801.57297

PM7_Dipole_Debye 6.45675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 360.49

PM7_COSMO_Volue_cubic_ang 404.56

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 2.750793642172524

OPENEYE_Name 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-6-methoxy-5-methyl-1~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

SMILES c1c2c(c(c3c1CCC3)Nc4nc5n([nH]4)c(=O)c(c(n5)C)OC)CCC2

Canonical_SMILES COc1c(C)nc2n(c1=O)[nH]c(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C19H21N5O2/c1-10-16(26-2)17(25)24-19(20-10)22-18(23-24)21-15-13-7-3-5-11(13)9-12-6-4-8-14(12)15/h9H,3-8H2,1-2H3,(H2,20,21,22,23)/f/h21,23H

InChI_3D 1S/C19H21N5O2/c1-10-16(26-2)17(25)24-19(20-10)22-18(23-24)21-15-13-7-3-5-11(13)9-12-6-4-8-14(12)15/h9H,3-8H2,1-2H3,(H2,20,21,22,23)

AuxInfo 1/1/N:18,19,16,17,12,13,14,15,1,10,2,3,4,5,6,9,11,7,8,23,24,20,21,22,25,26/E:(3,4)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s2;s3;s4;s5;s12s14;s13s15;s10;;d7s8;s7;s8s11s21;d8s10;s6s7;d11;s9s19;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;s24;/rC:6.1629,-3.7619,0;6.6647,-2.8943,0;5.1579,-3.7541,0;6.1609,-2.018,0;4.659,-2.8864,0;5.1609,-2.019,0;3.2858,-.5036,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;7.6537,-2.686,0;4.4866,-4.4966,0;6.8387,-1.2683,0;3.6797,-3.0926,0;7.7613,-1.6809,0;3.5731,-4.0879,0;-.8653,-1.507,0;-.8704,1.4975,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;-.8675,.4975,0;6.4111,-4.196,0;8.1537,-2.687,0;7.705,-3.1834,0;4.8905,-4.7913,0;4.2358,-4.9291,0;6.4348,-.9736,0;7.0895,-.8357,0;3.1797,-3.0916,0;3.6284,-2.5952,0;7.9166,-1.2056,0;8.2501,-1.7857,0;3.4177,-4.5632,0;3.0842,-3.983,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-.3704,1.4989,0;-1.3704,1.496,0;-.8718,1.9975,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates CHEMBL5186145_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186145_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186145_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186145_t1.sdf

Formula	C₁₉H₂₁N₅O₂
MW	351.41
InChIKey	RZPJFYZNGVLPIL-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.5286
PSA	84.31
MR	99.8594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.74884
PM7_Total_Energy_ev	-4136.32634
PM7_Electronic_Energy_ev	-33801.57297
PM7_Dipole_Debye	6.45675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	360.49
PM7_COSMO_Volue_cubic_ang	404.56
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	2.750793642172524
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-6-methoxy-5-methyl-1~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILES	c1c2c(c(c3c1CCC3)Nc4nc5n([nH]4)c(=O)c(c(n5)C)OC)CCC2
Canonical_SMILES	COc1c(C)nc2n(c1=O)[nH]c(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C19H21N5O2/c1-10-16(26-2)17(25)24-19(20-10)22-18(23-24)21-15-13-7-3-5-11(13)9-12-6-4-8-14(12)15/h9H,3-8H2,1-2H3,(H2,20,21,22,23)/f/h21,23H
InChI_3D	1S/C19H21N5O2/c1-10-16(26-2)17(25)24-19(20-10)22-18(23-24)21-15-13-7-3-5-11(13)9-12-6-4-8-14(12)15/h9H,3-8H2,1-2H3,(H2,20,21,22,23)
AuxInfo	1/1/N:18,19,16,17,12,13,14,15,1,10,2,3,4,5,6,9,11,7,8,23,24,20,21,22,25,26/E:(3,4)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s2;s3;s4;s5;s12s14;s13s15;s10;;d7s8;s7;s8s11s21;d8s10;s6s7;d11;s9s19;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;s24;/rC:6.1629,-3.7619,0;6.6647,-2.8943,0;5.1579,-3.7541,0;6.1609,-2.018,0;4.659,-2.8864,0;5.1609,-2.019,0;3.2858,-.5036,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;7.6537,-2.686,0;4.4866,-4.4966,0;6.8387,-1.2683,0;3.6797,-3.0926,0;7.7613,-1.6809,0;3.5731,-4.0879,0;-.8653,-1.507,0;-.8704,1.4975,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;-.8675,.4975,0;6.4111,-4.196,0;8.1537,-2.687,0;7.705,-3.1834,0;4.8905,-4.7913,0;4.2358,-4.9291,0;6.4348,-.9736,0;7.0895,-.8357,0;3.1797,-3.0916,0;3.6284,-2.5952,0;7.9166,-1.2056,0;8.2501,-1.7857,0;3.4177,-4.5632,0;3.0842,-3.983,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-.3704,1.4989,0;-1.3704,1.496,0;-.8718,1.9975,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	CHEMBL5186145_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186145_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186145_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186145_t1.sdf