CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190489 (2532721)

Formula C₁₆H₁₉N₅O

MW 297.36

InChIKey HTRMLUQEIHPLLY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 2.6327

PSA 78.84

MR 85.2474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.37174

PM7_Total_Energy_ev -3446.96582

PM7_Electronic_Energy_ev -26410.55991

PM7_Dipole_Debye 5.23156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 319.11

PM7_COSMO_Volue_cubic_ang 354.63

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 3.010976404494382

OPENEYE_Name 7-cyclopentyl-5-ethyl-2-(1~{H}-pyrrol-2-yl)-3~{H}-imidazo[5,1-f][1,2,4]triazin-4-one

SMILES c1cc([nH]c1)c2nn3c(c(nc3C4CCCC4)CC)c(=O)[nH]2

Canonical_SMILES CCc1nc(n2c1c(=O)[nH]c(n2)c1ccc[nH]1)C1CCCC1

InChI 1/C16H19N5O/c1-2-11-13-16(22)19-14(12-8-5-9-17-12)20-21(13)15(18-11)10-6-3-4-7-10/h5,8-10,17H,2-4,6-7H2,1H3,(H,19,20,22)/f/h19H

InChI_3D 1S/C16H19N5O/c1-2-11-13-16(22)19-14(12-8-5-9-17-12)20-21(13)15(18-11)10-6-3-4-7-10/h5,8-10,17H,2-4,6-7H2,1H3,(H,19,20,22)

AuxInfo 1/1/N:15,16,10,11,1,12,13,2,3,14,6,4,5,8,7,9,19,17,21,18,20,22/E:(3,4)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s4;s5;;s10;s10;s11;s7s12s13;;s6s15;s6d7;d8;s3s4;s5s7s18;s8s9;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;s21;/rC:-1.9487,-1.7083,0;-.9696,-1.4973,0;-2.4488,-.8424,0;-.8653,-.5012,0;1.736,1.0058,0;2.6938,1.3168,0;2.6938,-.3126,0;;.868,1.5137,0;2.1518,-3.1788,0;3.0661,-3.5878,0;2.2559,-2.1829,0;3.7381,-2.8412,0;3.2345,-1.977,0;3.3119,3.2189,0;3.0029,2.2678,0;3.2858,.5022,0;.868,-.4979,0;-1.784,-.0948,0;1.736,-.0013,0;0,1.0058,0;.868,2.5137,0;-2.1513,-2.1654,0;-.5975,-1.8313,0;-2.9462,-.7918,0;1.9968,-3.6542,0;1.6627,-3.0748,0;3.4705,-3.8819,0;2.8157,-4.0205,0;1.7559,-2.1827,0;2.2042,-1.6855,0;4.1418,-2.5462,0;4.0732,-3.2123,0;3.6909,-1.7727,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;2.5273,2.4224,0;3.4784,2.1133,0;-1.8901,.3938,0;-.4337,1.2545,0;

Duplicates CHEMBL5190489

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190489.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190489.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190489.sdf

Formula	C₁₆H₁₉N₅O
MW	297.36
InChIKey	HTRMLUQEIHPLLY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	2.6327
PSA	78.84
MR	85.2474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.37174
PM7_Total_Energy_ev	-3446.96582
PM7_Electronic_Energy_ev	-26410.55991
PM7_Dipole_Debye	5.23156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	319.11
PM7_COSMO_Volue_cubic_ang	354.63
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	3.010976404494382
OPENEYE_Name	7-cyclopentyl-5-ethyl-2-(1~{H}-pyrrol-2-yl)-3~{H}-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES	c1cc([nH]c1)c2nn3c(c(nc3C4CCCC4)CC)c(=O)[nH]2
Canonical_SMILES	CCc1nc(n2c1c(=O)[nH]c(n2)c1ccc[nH]1)C1CCCC1
InChI	1/C16H19N5O/c1-2-11-13-16(22)19-14(12-8-5-9-17-12)20-21(13)15(18-11)10-6-3-4-7-10/h5,8-10,17H,2-4,6-7H2,1H3,(H,19,20,22)/f/h19H
InChI_3D	1S/C16H19N5O/c1-2-11-13-16(22)19-14(12-8-5-9-17-12)20-21(13)15(18-11)10-6-3-4-7-10/h5,8-10,17H,2-4,6-7H2,1H3,(H,19,20,22)
AuxInfo	1/1/N:15,16,10,11,1,12,13,2,3,14,6,4,5,8,7,9,19,17,21,18,20,22/E:(3,4)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s4;s5;;s10;s10;s11;s7s12s13;;s6s15;s6d7;d8;s3s4;s5s7s18;s8s9;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;s21;/rC:-1.9487,-1.7083,0;-.9696,-1.4973,0;-2.4488,-.8424,0;-.8653,-.5012,0;1.736,1.0058,0;2.6938,1.3168,0;2.6938,-.3126,0;;.868,1.5137,0;2.1518,-3.1788,0;3.0661,-3.5878,0;2.2559,-2.1829,0;3.7381,-2.8412,0;3.2345,-1.977,0;3.3119,3.2189,0;3.0029,2.2678,0;3.2858,.5022,0;.868,-.4979,0;-1.784,-.0948,0;1.736,-.0013,0;0,1.0058,0;.868,2.5137,0;-2.1513,-2.1654,0;-.5975,-1.8313,0;-2.9462,-.7918,0;1.9968,-3.6542,0;1.6627,-3.0748,0;3.4705,-3.8819,0;2.8157,-4.0205,0;1.7559,-2.1827,0;2.2042,-1.6855,0;4.1418,-2.5462,0;4.0732,-3.2123,0;3.6909,-1.7727,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;2.5273,2.4224,0;3.4784,2.1133,0;-1.8901,.3938,0;-.4337,1.2545,0;
Duplicates	CHEMBL5190489
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190489.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190489.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190489.sdf