CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08111 (7660)

Formula C₁₈H₁₄N₄O

MW 302.33

InChIKey ZGJYGQLGSXWEMY-UHFFFAOYNA-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 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.0877

PSA 63.31

MR 87.694

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.42425

PM7_Total_Energy_ev -3437.06403

PM7_Electronic_Energy_ev -25146.7106

PM7_Dipole_Debye 7.76792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 318.99

PM7_COSMO_Volue_cubic_ang 357.76

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.4124179707218576

OPENEYE_Name 4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol

SMILES c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)Cc1nnc2n1nc(cc2)c1ccccc1

InChI 1/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2

InChI_3D 1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,16,15,18,11,10,12,17,13,14,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;d15;s10s16;s11s14;d13;d14s19;d17;s13s14s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s23;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;4.2905,-3.4257,0;2.6404,-3.9617,0;4.6011,-4.3817,0;2.951,-4.9178,0;-.8653,-1.507,0;3.3117,-3.2205,0;3.9329,-5.1326,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;3.0028,-2.2695,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;4.2419,-6.0836,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;4.6246,-3.0536,0;2.1515,-3.857,0;5.0905,-4.4842,0;2.6153,-5.2883,0;.868,1.0079,0;-.4337,.2487,0;2.5272,-2.424,0;3.4783,-2.115,0;4.7309,-6.1876,0;

Duplicates DB08111

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08111.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08111.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08111.sdf

Formula	C₁₈H₁₄N₄O
MW	302.33
InChIKey	ZGJYGQLGSXWEMY-UHFFFAOYNA-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	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.0877
PSA	63.31
MR	87.694
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.42425
PM7_Total_Energy_ev	-3437.06403
PM7_Electronic_Energy_ev	-25146.7106
PM7_Dipole_Debye	7.76792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	318.99
PM7_COSMO_Volue_cubic_ang	357.76
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.4124179707218576
OPENEYE_Name	4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
SMILES	c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)Cc1nnc2n1nc(cc2)c1ccccc1
InChI	1/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
InChI_3D	1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,16,15,18,11,10,12,17,13,14,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;d15;s10s16;s11s14;d13;d14s19;d17;s13s14s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s23;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;4.2905,-3.4257,0;2.6404,-3.9617,0;4.6011,-4.3817,0;2.951,-4.9178,0;-.8653,-1.507,0;3.3117,-3.2205,0;3.9329,-5.1326,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;3.0028,-2.2695,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;4.2419,-6.0836,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;4.6246,-3.0536,0;2.1515,-3.857,0;5.0905,-4.4842,0;2.6153,-5.2883,0;.868,1.0079,0;-.4337,.2487,0;2.5272,-2.424,0;3.4783,-2.115,0;4.7309,-6.1876,0;
Duplicates	DB08111
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08111.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08111.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08111.sdf