CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190936 (2533200)

Formula C₁₉H₂₁N₅O

MW 335.41

InChIKey BRHJXINMQCMLBG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.5304

PSA 64.22

MR 98.2687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.27789

PM7_Total_Energy_ev -3841.93685

PM7_Electronic_Energy_ev -31403.61285

PM7_Dipole_Debye 7.03534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 350.14

PM7_COSMO_Volue_cubic_ang 395.34

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.368108769348855

OPENEYE_Name 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

SMILES c1c2c(c(c3c1CCC3)Nc4nc5n(n4)c(=O)cc(n5C)C)CCC2

Canonical_SMILES Cn1c(C)cc(=O)n2c1nc(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C19H21N5O/c1-11-9-16(25)24-19(23(11)2)21-18(22-24)20-17-14-7-3-5-12(14)10-13-6-4-8-15(13)17/h9-10H,3-8H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H21N5O/c1-11-9-16(25)24-19(23(11)2)21-18(22-24)20-17-14-7-3-5-12(14)10-13-6-4-8-15(13)17/h9-10H,3-8H2,1-2H3,(H,20,22)

AuxInfo 1/1/N:18,19,16,17,12,13,14,15,9,1,10,2,3,4,5,11,6,7,8,24,20,21,23,22,25/E:(3,4)(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s2;s3;s4;s5;s12s14;s13s15;s10;;s7d8;d7;s8s11s21;s8s10s19;s6s7;d11;s1;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;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;.8674,-2.5037,0;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;.3674,-2.5034,0;1.3674,-2.504,0;.8672,-3.0037,0;4.5358,-.0705,0;

Duplicates CHEMBL5190936

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190936.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190936.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190936.sdf

Formula	C₁₉H₂₁N₅O
MW	335.41
InChIKey	BRHJXINMQCMLBG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.5304
PSA	64.22
MR	98.2687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.27789
PM7_Total_Energy_ev	-3841.93685
PM7_Electronic_Energy_ev	-31403.61285
PM7_Dipole_Debye	7.03534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	350.14
PM7_COSMO_Volue_cubic_ang	395.34
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.368108769348855
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-4,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILES	c1c2c(c(c3c1CCC3)Nc4nc5n(n4)c(=O)cc(n5C)C)CCC2
Canonical_SMILES	Cn1c(C)cc(=O)n2c1nc(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C19H21N5O/c1-11-9-16(25)24-19(23(11)2)21-18(22-24)20-17-14-7-3-5-12(14)10-13-6-4-8-15(13)17/h9-10H,3-8H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H21N5O/c1-11-9-16(25)24-19(23(11)2)21-18(22-24)20-17-14-7-3-5-12(14)10-13-6-4-8-15(13)17/h9-10H,3-8H2,1-2H3,(H,20,22)
AuxInfo	1/1/N:18,19,16,17,12,13,14,15,9,1,10,2,3,4,5,11,6,7,8,24,20,21,23,22,25/E:(3,4)(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;s9;s2;s3;s4;s5;s12s14;s13s15;s10;;s7d8;d7;s8s11s21;s8s10s19;s6s7;d11;s1;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;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;.8674,-2.5037,0;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;.3674,-2.5034,0;1.3674,-2.504,0;.8672,-3.0037,0;4.5358,-.0705,0;
Duplicates	CHEMBL5190936
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190936.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190936.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190936.sdf