CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188716_t1 (2530714)

Formula C₁₉H₁₈N₆O

MW 346.39

InChIKey MNHUEAGFBIBEKB-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.39168

PSA 98.87

MR 98.0824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.56986

PM7_Total_Energy_ev -3986.74333

PM7_Electronic_Energy_ev -32041.98361

PM7_Dipole_Debye 9.49968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 356.15

PM7_COSMO_Volue_cubic_ang 401.11

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -5.373

PM7_Electronigativity_ev 5.373

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 3.504385651857247

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

SMILES C(#N)c1c(nc2nc([nH]n2c1=O)Nc3c4c(cc5c3CCC5)CCC4)C

Canonical_SMILES N#Cc1c(C)nc2n(c1=O)[nH]c(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C19H18N6O/c1-10-15(9-20)17(26)25-19(21-10)23-18(24-25)22-16-13-6-2-4-11(13)8-12-5-3-7-14(12)16/h8H,2-7H2,1H3,(H2,21,22,23,24)/f/h22,24H

InChI_3D 1S/C19H18N6O/c1-10-15(9-20)17(26)25-19(21-10)23-18(24-25)22-16-13-6-2-4-11(13)8-12-5-3-7-14(12)16/h8H,2-7H2,1H3,(H2,21,22,23,24)

AuxInfo 1/1/N:19,17,18,13,14,15,16,2,1,11,3,4,5,6,10,7,12,8,9,20,24,25,21,22,23,26/E:(2,3)(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s1;d10;s10;s3;s4;s5;s6;s13s15;s14s16;s11;t1;d8s9;s8;s9s12s22;d9s11;s7s8;d12;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s25;/rC:-.8675,.4975,0;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;-1.735,.995,0;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;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;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates CHEMBL5188716_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188716_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188716_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188716_t1.sdf

Formula	C₁₉H₁₈N₆O
MW	346.39
InChIKey	MNHUEAGFBIBEKB-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.39168
PSA	98.87
MR	98.0824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.56986
PM7_Total_Energy_ev	-3986.74333
PM7_Electronic_Energy_ev	-32041.98361
PM7_Dipole_Debye	9.49968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	356.15
PM7_COSMO_Volue_cubic_ang	401.11
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-5.373
PM7_Electronigativity_ev	5.373
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	3.504385651857247
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-methyl-7-oxo-1~{H}-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILES	C(#N)c1c(nc2nc([nH]n2c1=O)Nc3c4c(cc5c3CCC5)CCC4)C
Canonical_SMILES	N#Cc1c(C)nc2n(c1=O)[nH]c(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C19H18N6O/c1-10-15(9-20)17(26)25-19(21-10)23-18(24-25)22-16-13-6-2-4-11(13)8-12-5-3-7-14(12)16/h8H,2-7H2,1H3,(H2,21,22,23,24)/f/h22,24H
InChI_3D	1S/C19H18N6O/c1-10-15(9-20)17(26)25-19(21-10)23-18(24-25)22-16-13-6-2-4-11(13)8-12-5-3-7-14(12)16/h8H,2-7H2,1H3,(H2,21,22,23,24)
AuxInfo	1/1/N:19,17,18,13,14,15,16,2,1,11,3,4,5,6,10,7,12,8,9,20,24,25,21,22,23,26/E:(2,3)(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s1;d10;s10;s3;s4;s5;s6;s13s15;s14s16;s11;t1;d8s9;s8;s9s12s22;d9s11;s7s8;d12;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s25;/rC:-.8675,.4975,0;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;-1.735,.995,0;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;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;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	CHEMBL5188716_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188716_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188716_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188716_t1.sdf