CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08006 (7520)

Formula C₂₀H₁₅N₅

MW 325.37

InChIKey OXYDLVAOXASTMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.5557

PSA 55.11

MR 100.304

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.16395

PM7_Total_Energy_ev -3587.36009

PM7_Electronic_Energy_ev -27116.8372

PM7_Dipole_Debye 6.31497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 344.08

PM7_COSMO_Volue_cubic_ang 376.74

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 6.623

PM7_Global_Hardness_ev 3.3115

PM7_Global_Softness_ev 0.3019779556092405

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -0.827875

PM7_Electrophilicity_ev 3.769441680507323

OPENEYE_Name ~{N}-(2-anthryl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

SMILES c1ccc2cc3cc(ccc3cc2c1)Nc4cc(nc5n4ncn5)C

Canonical_SMILES Cc1cc(Nc2ccc3c(c2)cc2c(c3)cccc2)n2c(n1)ncn2

InChI 1/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3

InChI_3D 1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,6,17,7,8,9,10,19,11,12,13,14,15,18,16,21,22,23,25,24/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s7;d4s8s11;s5d7;d8s9s13;s6d9;;;d17;s17;s19;s10d16;d10;s16d19;s16s18s22;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s20;s20;s20;s25;/rC:-5.8623,3.3946,0;-5.8629,2.389,0;-4.9941,3.8919,0;-4.9954,1.8807,0;-1.5198,3.8932,0;-.6465,3.391,0;-3.2582,3.8919,0;-3.2621,1.8807,0;-1.5218,1.877,0;3.2858,-.5036,0;-4.1252,3.3935,0;-4.1271,2.3879,0;-2.3885,3.3927,0;-2.3894,2.3846,0;-.6475,2.3829,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-6.2948,3.6455,0;-6.2968,2.1406,0;-4.9939,4.3919,0;-4.9957,1.3807,0;-1.52,4.3932,0;-.2136,3.6412,0;-3.2583,4.3919,0;-3.2637,1.3807,0;-1.523,1.377,0;3.7858,-.5036,0;-.4337,.2487,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.301,1.7579,0;

Duplicates DB08006

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08006.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08006.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08006.sdf

Formula	C₂₀H₁₅N₅
MW	325.37
InChIKey	OXYDLVAOXASTMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.5557
PSA	55.11
MR	100.304
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.16395
PM7_Total_Energy_ev	-3587.36009
PM7_Electronic_Energy_ev	-27116.8372
PM7_Dipole_Debye	6.31497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	344.08
PM7_COSMO_Volue_cubic_ang	376.74
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	6.623
PM7_Global_Hardness_ev	3.3115
PM7_Global_Softness_ev	0.3019779556092405
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-0.827875
PM7_Electrophilicity_ev	3.769441680507323
OPENEYE_Name	~{N}-(2-anthryl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILES	c1ccc2cc3cc(ccc3cc2c1)Nc4cc(nc5n4ncn5)C
Canonical_SMILES	Cc1cc(Nc2ccc3c(c2)cc2c(c3)cccc2)n2c(n1)ncn2
InChI	1/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
InChI_3D	1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,6,17,7,8,9,10,19,11,12,13,14,15,18,16,21,22,23,25,24/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s7;d4s8s11;s5d7;d8s9s13;s6d9;;;d17;s17;s19;s10d16;d10;s16d19;s16s18s22;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s20;s20;s20;s25;/rC:-5.8623,3.3946,0;-5.8629,2.389,0;-4.9941,3.8919,0;-4.9954,1.8807,0;-1.5198,3.8932,0;-.6465,3.391,0;-3.2582,3.8919,0;-3.2621,1.8807,0;-1.5218,1.877,0;3.2858,-.5036,0;-4.1252,3.3935,0;-4.1271,2.3879,0;-2.3885,3.3927,0;-2.3894,2.3846,0;-.6475,2.3829,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-6.2948,3.6455,0;-6.2968,2.1406,0;-4.9939,4.3919,0;-4.9957,1.3807,0;-1.52,4.3932,0;-.2136,3.6412,0;-3.2583,4.3919,0;-3.2637,1.3807,0;-1.523,1.377,0;3.7858,-.5036,0;-.4337,.2487,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.301,1.7579,0;
Duplicates	DB08006
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08006.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08006.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08006.sdf