CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16823 (13115)

Formula C₂₀H₁₅F₃N₈

MW 424.39

InChIKey QHXLXUIZUCJRKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.4886

PSA 78.72

MR 104.714

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.76389

PM7_Total_Energy_ev -5539.15542

PM7_Electronic_Energy_ev -45127.54493

PM7_Dipole_Debye 12.84477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 374.75

PM7_COSMO_Volue_cubic_ang 468.92

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.337067525642649

OPENEYE_Name 6-(1-cyclopropylpyrazol-4-yl)-3-[difluoro-(6-fluoro-2-methyl-indazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine

SMILES c1c2cn(nc2cc(c1C(c3nnc4n3nc(cc4)c5cnn(c5)C6CC6)(F)F)F)C

Canonical_SMILES Cn1nc2c(c1)cc(c(c2)F)C(c1nnc2n1nc(cc2)c1cnn(c1)C1CC1)(F)F

InChI 1/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3

InChI_3D 1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3

AuxInfo 1/0/N:19,16,17,14,13,1,2,3,4,5,6,7,18,8,10,15,9,11,12,20,29,30,31,21,23,24,22,25,27,26,28/E:(2,3)(22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNNNFFFHHHHHHHHHHHHHHH/rB:;;;;s1d4;s3d5;d1;s2s6;d2s8;;;s11;d13;s7s14;;s16;s16s17;;s8s12;d3;d9;d11;d12s23;d15;s5s18s21;s4s19s22;s11s12s25;s10;s20;s20;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s18;s19;s19;s19;/rC:.868,-.4979,0;.868,1.5137,0;.1931,-4.3372,0;2.6938,-.3126,0;-1.0053,-5.4237,0;1.736,-.0013,0;-.8012,-4.4432,0;;1.736,1.0058,0;0,1.0058,0;-2.8193,-2.215,0;-1.7306,-1.0024,0;-3.1343,-3.1701,0;-2.4559,-3.9125,0;-1.4724,-3.702,0;-.9919,-7.1967,0;-.2709,-7.8896,0;-.0298,-6.9172,0;4.2858,.5023,0;-.8653,-.5012,0;.607,-5.2479,0;2.6938,1.3168,0;-3.3239,-1.3435,0;-2.6513,-.5941,0;-1.1673,-2.749,0;-.1371,-5.923,0;3.2858,.5022,0;-1.8346,-2.0042,0;-.8675,1.5033,0;-.3641,-1.3665,0;-1.3665,.3641,0;.8677,-.9979,0;.868,2.0137,0;.4411,-3.903,0;2.8483,-.7881,0;-1.4615,-5.6284,0;-3.6232,-3.2747,0;-2.6084,-4.3887,0;-1.3956,-7.4917,0;-1.2125,-6.748,0;.1862,-8.0922,0;-.5496,-8.3047,0;.4691,-6.951,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;

Duplicates DB16823

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16823.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16823.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16823.sdf

Formula	C₂₀H₁₅F₃N₈
MW	424.39
InChIKey	QHXLXUIZUCJRKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.4886
PSA	78.72
MR	104.714
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.76389
PM7_Total_Energy_ev	-5539.15542
PM7_Electronic_Energy_ev	-45127.54493
PM7_Dipole_Debye	12.84477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	374.75
PM7_COSMO_Volue_cubic_ang	468.92
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.337067525642649
OPENEYE_Name	6-(1-cyclopropylpyrazol-4-yl)-3-[difluoro-(6-fluoro-2-methyl-indazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES	c1c2cn(nc2cc(c1C(c3nnc4n3nc(cc4)c5cnn(c5)C6CC6)(F)F)F)C
Canonical_SMILES	Cn1nc2c(c1)cc(c(c2)F)C(c1nnc2n1nc(cc2)c1cnn(c1)C1CC1)(F)F
InChI	1/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3
InChI_3D	1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3
AuxInfo	1/0/N:19,16,17,14,13,1,2,3,4,5,6,7,18,8,10,15,9,11,12,20,29,30,31,21,23,24,22,25,27,26,28/E:(2,3)(22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNNNFFFHHHHHHHHHHHHHHH/rB:;;;;s1d4;s3d5;d1;s2s6;d2s8;;;s11;d13;s7s14;;s16;s16s17;;s8s12;d3;d9;d11;d12s23;d15;s5s18s21;s4s19s22;s11s12s25;s10;s20;s20;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s18;s19;s19;s19;/rC:.868,-.4979,0;.868,1.5137,0;.1931,-4.3372,0;2.6938,-.3126,0;-1.0053,-5.4237,0;1.736,-.0013,0;-.8012,-4.4432,0;;1.736,1.0058,0;0,1.0058,0;-2.8193,-2.215,0;-1.7306,-1.0024,0;-3.1343,-3.1701,0;-2.4559,-3.9125,0;-1.4724,-3.702,0;-.9919,-7.1967,0;-.2709,-7.8896,0;-.0298,-6.9172,0;4.2858,.5023,0;-.8653,-.5012,0;.607,-5.2479,0;2.6938,1.3168,0;-3.3239,-1.3435,0;-2.6513,-.5941,0;-1.1673,-2.749,0;-.1371,-5.923,0;3.2858,.5022,0;-1.8346,-2.0042,0;-.8675,1.5033,0;-.3641,-1.3665,0;-1.3665,.3641,0;.8677,-.9979,0;.868,2.0137,0;.4411,-3.903,0;2.8483,-.7881,0;-1.4615,-5.6284,0;-3.6232,-3.2747,0;-2.6084,-4.3887,0;-1.3956,-7.4917,0;-1.2125,-6.748,0;.1862,-8.0922,0;-.5496,-8.3047,0;.4691,-6.951,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;
Duplicates	DB16823
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16823.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16823.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16823.sdf