CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04154 (4456)

Formula C₂₀H₁₇N₅O

MW 343.39

InChIKey ALBWBHNFOJJMCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.441

PSA 63.39

MR 100.868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.33324

PM7_Total_Energy_ev -3909.54025

PM7_Electronic_Energy_ev -31321.40906

PM7_Dipole_Debye 4.95317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 348.44

PM7_COSMO_Volue_cubic_ang 407.34

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.51874159830643

OPENEYE_Name ~{N}-methyl-~{N}-[3-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide

SMILES c1ccc(cc1)c2ccc3nnc(n3n2)c4cccc(c4)N(C(=O)C)C

Canonical_SMILES CC(=O)N(c1cccc(c1)c1nnc2n1nc(cc2)c1ccccc1)C

InChI 1/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3

InChI_3D 1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,6,7,5,8,16,15,9,18,11,10,12,17,14,13,22,21,23,25,24,26/E:(4,5)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;s14;d15;s11s16;;s18;;d13;d14s21;d17;s13s14s23;s12s18s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s19;s19;s19;s20;s20;s20;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;4.2938,-3.4286,0;3.9806,-2.4789,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;3.6222,-4.1766,0;2.3312,-3.0174,0;3.0028,-2.2695,0;-.8653,-1.507,0;2.6375,-3.9748,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.991,-4.5123,0;.3229,-5.2564,0;2.2798,-5.6695,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;1.9694,-4.7188,0;.6806,-3.5617,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;4.7831,-3.5312,0;4.3147,-2.1068,0;-1.7416,-.5108,0;-.4372,-2.7628,0;3.7788,-4.6514,0;1.8423,-2.9127,0;.868,1.0079,0;-.4337,.2487,0;-.0491,-4.9223,0;.6949,-5.5904,0;-.0111,-5.6284,0;2.7551,-5.5143,0;1.8045,-5.8246,0;2.4349,-6.1448,0;

Duplicates DB04154

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04154.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04154.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04154.sdf

Formula	C₂₀H₁₇N₅O
MW	343.39
InChIKey	ALBWBHNFOJJMCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.441
PSA	63.39
MR	100.868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.33324
PM7_Total_Energy_ev	-3909.54025
PM7_Electronic_Energy_ev	-31321.40906
PM7_Dipole_Debye	4.95317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	348.44
PM7_COSMO_Volue_cubic_ang	407.34
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.51874159830643
OPENEYE_Name	~{N}-methyl-~{N}-[3-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide
SMILES	c1ccc(cc1)c2ccc3nnc(n3n2)c4cccc(c4)N(C(=O)C)C
Canonical_SMILES	CC(=O)N(c1cccc(c1)c1nnc2n1nc(cc2)c1ccccc1)C
InChI	1/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3
InChI_3D	1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,6,7,5,8,16,15,9,18,11,10,12,17,14,13,22,21,23,25,24,26/E:(4,5)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;s14;d15;s11s16;;s18;;d13;d14s21;d17;s13s14s23;s12s18s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s19;s19;s19;s20;s20;s20;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;4.2938,-3.4286,0;3.9806,-2.4789,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;3.6222,-4.1766,0;2.3312,-3.0174,0;3.0028,-2.2695,0;-.8653,-1.507,0;2.6375,-3.9748,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.991,-4.5123,0;.3229,-5.2564,0;2.2798,-5.6695,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;1.9694,-4.7188,0;.6806,-3.5617,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;4.7831,-3.5312,0;4.3147,-2.1068,0;-1.7416,-.5108,0;-.4372,-2.7628,0;3.7788,-4.6514,0;1.8423,-2.9127,0;.868,1.0079,0;-.4337,.2487,0;-.0491,-4.9223,0;.6949,-5.5904,0;-.0111,-5.6284,0;2.7551,-5.5143,0;1.8045,-5.8246,0;2.4349,-6.1448,0;
Duplicates	DB04154
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04154.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04154.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04154.sdf