CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194040_t0 (2536606)

Formula C₁₈H₁₉N₅O

MW 321.38

InChIKey KLBHVYCHJAJAOO-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.52

PSA 75.08

MR 93.3674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.37604

PM7_Total_Energy_ev -3692.23065

PM7_Electronic_Energy_ev -28936.77872

PM7_Dipole_Debye 6.44682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 335.98

PM7_COSMO_Volue_cubic_ang 373.05

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 2.4903813454260733

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

SMILES c1c2c(c(c3c1CCC3)Nc4nc5n(n4)c(=O)cc([nH]5)C)CCC2

Canonical_SMILES Cc1cc(=O)n2c([nH]1)nc(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C18H19N5O/c1-10-8-15(24)23-18(19-10)21-17(22-23)20-16-13-6-2-4-11(13)9-12-5-3-7-14(12)16/h8-9H,2-7H2,1H3,(H2,19,20,21,22)/f/h19-20H

InChI_3D 1S/C18H19N5O/c1-10-8-15(24)23-18(19-10)21-17(22-23)20-16-13-6-2-4-11(13)9-12-5-3-7-14(12)16/h8-9H,2-7H2,1H3,(H2,19,20,21,22)

AuxInfo 1/1/N:18,16,17,12,13,14,15,9,1,10,2,3,4,5,11,6,7,8,22,23,19,20,21,24/E:(2,3)(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s2;s3;s4;s5;s12s14;s13s15;s10;s7d8;d7;s8s11s20;s8s10;s6s7;d11;s1;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s22;s23;/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;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;-.4337,.2487,0;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;.8677,-2.0037,0;4.5358,-.0705,0;

Duplicates CHEMBL5194040_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194040_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194040_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194040_t0.sdf

Formula	C₁₈H₁₉N₅O
MW	321.38
InChIKey	KLBHVYCHJAJAOO-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.52
PSA	75.08
MR	93.3674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.37604
PM7_Total_Energy_ev	-3692.23065
PM7_Electronic_Energy_ev	-28936.77872
PM7_Dipole_Debye	6.44682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	335.98
PM7_COSMO_Volue_cubic_ang	373.05
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	2.4903813454260733
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-methyl-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILES	c1c2c(c(c3c1CCC3)Nc4nc5n(n4)c(=O)cc([nH]5)C)CCC2
Canonical_SMILES	Cc1cc(=O)n2c([nH]1)nc(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C18H19N5O/c1-10-8-15(24)23-18(19-10)21-17(22-23)20-16-13-6-2-4-11(13)9-12-5-3-7-14(12)16/h8-9H,2-7H2,1H3,(H2,19,20,21,22)/f/h19-20H
InChI_3D	1S/C18H19N5O/c1-10-8-15(24)23-18(19-10)21-17(22-23)20-16-13-6-2-4-11(13)9-12-5-3-7-14(12)16/h8-9H,2-7H2,1H3,(H2,19,20,21,22)
AuxInfo	1/1/N:18,16,17,12,13,14,15,9,1,10,2,3,4,5,11,6,7,8,22,23,19,20,21,24/E:(2,3)(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s2;s3;s4;s5;s12s14;s13s15;s10;s7d8;d7;s8s11s20;s8s10;s6s7;d11;s1;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s22;s23;/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;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;-.4337,.2487,0;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;.8677,-2.0037,0;4.5358,-.0705,0;
Duplicates	CHEMBL5194040_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194040_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194040_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194040_t0.sdf