CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08362 (7954)

Formula C₂₀H₁₆N₈O

MW 384.4

InChIKey QVKXQLGRDOMAGC-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.66058

PSA 120.03

MR 108.897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.44181

PM7_Total_Energy_ev -4454.70398

PM7_Electronic_Energy_ev -35664.98713

PM7_Dipole_Debye 5.54669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 397.31

PM7_COSMO_Volue_cubic_ang 444.64

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 3.226845414393349

OPENEYE_Name ~{N}-[3-[(4-anilino-8-cyano-pyrazolo[1,5-a][1,3,5]triazin-2-yl)amino]phenyl]acetamide

SMILES C(#N)c1cnn2c1nc(nc2Nc3ccccc3)Nc4cccc(c4)NC(=O)C

Canonical_SMILES N#Cc1cnn2c1nc(Nc1cccc(c1)NC(=O)C)nc2Nc1ccccc1

InChI 1/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)/f/h23-25H

InChI_3D 1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)

AuxInfo 1/1/N:20,2,3,4,5,6,7,9,8,10,1,11,19,12,13,15,14,16,17,18,21,22,28,26,27,23,24,25,29/E:(3,4)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;;;s1s11;d6s7;s8d10;d9s10;d12;;;;s19;t1;d11;s16d17;s17d18;s16s18s22;s14s17;s13s18;s15s19;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s26;s27;s28;/rC:3.0028,1.262,0;-1.7405,-4.0074,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-1.7444,2.9962,0;-.872,-2.5053,0;-.0054,-4.0083,0;-1.7372,1.9962,0;-.8761,3.5026,0;-.0021,2.0039,0;3.2858,-.5036,0;2.6938,.311,0;.0011,-3.0032,0;-.8704,1.4975,0;-.0005,3.009,0;1.736,0,0;;.868,-1.5037,0;.859,4.5128,0;1.7228,5.0165,0;3.3119,2.2131,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;.8674,-2.5037,0;.8633,3.5128,0;-.0092,5.009,0;-2.1736,-4.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-2.1789,3.2437,0;-.8732,-2.0053,0;.4268,-4.2599,0;-2.1691,1.7443,0;-.8798,4.0026,0;.4313,1.7545,0;3.7858,-.5036,0;1.4709,5.4485,0;1.9747,4.5846,0;2.1547,5.2684,0;-1.2998,.2462,0;1.3003,-2.7539,0;1.2974,3.2647,0;

Duplicates DB08362

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08362.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08362.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08362.sdf

Formula	C₂₀H₁₆N₈O
MW	384.4
InChIKey	QVKXQLGRDOMAGC-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.66058
PSA	120.03
MR	108.897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.44181
PM7_Total_Energy_ev	-4454.70398
PM7_Electronic_Energy_ev	-35664.98713
PM7_Dipole_Debye	5.54669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	397.31
PM7_COSMO_Volue_cubic_ang	444.64
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	3.226845414393349
OPENEYE_Name	~{N}-[3-[(4-anilino-8-cyano-pyrazolo[1,5-a][1,3,5]triazin-2-yl)amino]phenyl]acetamide
SMILES	C(#N)c1cnn2c1nc(nc2Nc3ccccc3)Nc4cccc(c4)NC(=O)C
Canonical_SMILES	N#Cc1cnn2c1nc(Nc1cccc(c1)NC(=O)C)nc2Nc1ccccc1
InChI	1/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)/f/h23-25H
InChI_3D	1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
AuxInfo	1/1/N:20,2,3,4,5,6,7,9,8,10,1,11,19,12,13,15,14,16,17,18,21,22,28,26,27,23,24,25,29/E:(3,4)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;;;s1s11;d6s7;s8d10;d9s10;d12;;;;s19;t1;d11;s16d17;s17d18;s16s18s22;s14s17;s13s18;s15s19;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s26;s27;s28;/rC:3.0028,1.262,0;-1.7405,-4.0074,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-1.7444,2.9962,0;-.872,-2.5053,0;-.0054,-4.0083,0;-1.7372,1.9962,0;-.8761,3.5026,0;-.0021,2.0039,0;3.2858,-.5036,0;2.6938,.311,0;.0011,-3.0032,0;-.8704,1.4975,0;-.0005,3.009,0;1.736,0,0;;.868,-1.5037,0;.859,4.5128,0;1.7228,5.0165,0;3.3119,2.2131,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;.8674,-2.5037,0;.8633,3.5128,0;-.0092,5.009,0;-2.1736,-4.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-2.1789,3.2437,0;-.8732,-2.0053,0;.4268,-4.2599,0;-2.1691,1.7443,0;-.8798,4.0026,0;.4313,1.7545,0;3.7858,-.5036,0;1.4709,5.4485,0;1.9747,4.5846,0;2.1547,5.2684,0;-1.2998,.2462,0;1.3003,-2.7539,0;1.2974,3.2647,0;
Duplicates	DB08362
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08362.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08362.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08362.sdf