CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08340 (7926)

Formula C₁₇H₁₄N₆

MW 302.34

InChIKey LLYYAUZAGCZEKV-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.7575

PSA 67.14

MR 89.8694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.17002

PM7_Total_Energy_ev -3391.57432

PM7_Electronic_Energy_ev -24698.96312

PM7_Dipole_Debye 2.41714

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 325.2

PM7_COSMO_Volue_cubic_ang 348.1

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.9435070873786406

OPENEYE_Name ~{N}2,~{N}4-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

SMILES c1ccc(cc1)Nc2nc3ccnn3c(n2)Nc4ccccc4

Canonical_SMILES c1ccc(cc1)Nc1nc(Nc2ccccc2)n2c(n1)ccn2

InChI 1/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)/f/h19-20H

InChI_3D 1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,22,23,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11;;;d12;s15d16;s16d17;s15s17s18;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;/rC:-.8762,3.5079,0;-1.7405,-4.0074,0;-.0073,3.0129,0;-1.7423,3.0078,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-.0044,2.0077,0;-1.7394,2.0026,0;-.872,-2.5053,0;-.0054,-4.0083,0;2.6938,.311,0;3.2858,-.5036,0;-.8704,1.4975,0;.0011,-3.0032,0;1.736,0,0;;.868,-1.5037,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;.8674,-2.5037,0;-.8777,4.0079,0;-2.1736,-4.2572,0;.4246,3.2648,0;-2.1757,3.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;.4301,1.7602,0;-2.1724,1.7527,0;-.8732,-2.0053,0;.4268,-4.2599,0;2.8483,.7865,0;3.7858,-.5036,0;-1.2998,.2462,0;1.3003,-2.7539,0;

Duplicates DB08340

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08340.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08340.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08340.sdf

Formula	C₁₇H₁₄N₆
MW	302.34
InChIKey	LLYYAUZAGCZEKV-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.7575
PSA	67.14
MR	89.8694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.17002
PM7_Total_Energy_ev	-3391.57432
PM7_Electronic_Energy_ev	-24698.96312
PM7_Dipole_Debye	2.41714
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	325.2
PM7_COSMO_Volue_cubic_ang	348.1
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.9435070873786406
OPENEYE_Name	~{N}2,~{N}4-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILES	c1ccc(cc1)Nc2nc3ccnn3c(n2)Nc4ccccc4
Canonical_SMILES	c1ccc(cc1)Nc1nc(Nc2ccccc2)n2c(n1)ccn2
InChI	1/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)/f/h19-20H
InChI_3D	1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,22,23,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11;;;d12;s15d16;s16d17;s15s17s18;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;/rC:-.8762,3.5079,0;-1.7405,-4.0074,0;-.0073,3.0129,0;-1.7423,3.0078,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-.0044,2.0077,0;-1.7394,2.0026,0;-.872,-2.5053,0;-.0054,-4.0083,0;2.6938,.311,0;3.2858,-.5036,0;-.8704,1.4975,0;.0011,-3.0032,0;1.736,0,0;;.868,-1.5037,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;.8674,-2.5037,0;-.8777,4.0079,0;-2.1736,-4.2572,0;.4246,3.2648,0;-2.1757,3.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;.4301,1.7602,0;-2.1724,1.7527,0;-.8732,-2.0053,0;.4268,-4.2599,0;2.8483,.7865,0;3.7858,-.5036,0;-1.2998,.2462,0;1.3003,-2.7539,0;
Duplicates	DB08340
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08340.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08340.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08340.sdf