CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12238 (9988)

Formula C₂₀H₂₂FN₇O

MW 395.44

InChIKey QKIWQBLNTSQOLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

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 4.52

logP 3.4183

PSA 83.02

MR 106.074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.15967

PM7_Total_Energy_ev -4814.1448

PM7_Electronic_Energy_ev -41985.95249

PM7_Dipole_Debye 2.24122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 373.54

PM7_COSMO_Volue_cubic_ang 467.38

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 3.286143073341094

OPENEYE_Name 7-~{tert}-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

SMILES c1ccc(c(c1)c2nnc3n2nc(c(c3)C(C)(C)C)OCc4ncnn4CC)F

Canonical_SMILES CCn1ncnc1COc1nn2c(cc1C(C)(C)C)nnc2c1ccccc1F

InChI 1/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3

InChI_3D 1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,19,1,2,3,4,11,18,5,6,12,7,9,10,8,13,20,29,21,22,24,23,25,27,26,28/E:(2,3,4)/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;;;s9;d11;s12;;;;;s10;s14;s12s15s16s17;s5d10;d5;d8;d9s23;d13;s8s9s25;s10s19s22;s13s18;s7;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:4.2956,-3.4267,0;3.6308,-4.1737,0;3.9866,-2.4756,0;2.647,-3.9676,0;-.3587,-5.0442,0;3.0028,-2.2695,0;2.328,-3.0144,0;2.6938,-1.3184,0;1.736,0,0;-.8625,-3.507,0;.868,.5079,0;;0,-1.0058,0;-3.5751,-3.4762,0;-.37,1.365,0;-1.365,-.37,0;-1.735,.995,0;-.8639,-2.507,0;-2.624,-3.785,0;-.8675,.4975,0;-.051,-4.0912,0;-1.3603,-5.0484,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-1.6728,-4.0937,0;-.8653,-1.507,0;1.3492,-2.8093,0;4.785,-3.5292,0;3.7874,-4.6486,0;4.3206,-2.1036,0;2.3146,-4.3411,0;-.0636,-5.4478,0;.868,1.0079,0;-3.4207,-3.0006,0;-3.7295,-3.9518,0;-4.0507,-3.3218,0;-.8037,1.6137,0;.0637,1.1162,0;-.1213,1.7987,0;-1.7987,-.1213,0;-.9312,-.6187,0;-1.6137,-.8037,0;-1.9837,.5612,0;-1.4862,1.4287,0;-2.1687,1.2437,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-2.7783,-4.2605,0;-2.4696,-3.3094,0;

Duplicates DB12238

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12238.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12238.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12238.sdf

Formula	C₂₀H₂₂FN₇O
MW	395.44
InChIKey	QKIWQBLNTSQOLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
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	4.52
logP	3.4183
PSA	83.02
MR	106.074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.15967
PM7_Total_Energy_ev	-4814.1448
PM7_Electronic_Energy_ev	-41985.95249
PM7_Dipole_Debye	2.24122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	373.54
PM7_COSMO_Volue_cubic_ang	467.38
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	3.286143073341094
OPENEYE_Name	7-~{tert}-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILES	c1ccc(c(c1)c2nnc3n2nc(c(c3)C(C)(C)C)OCc4ncnn4CC)F
Canonical_SMILES	CCn1ncnc1COc1nn2c(cc1C(C)(C)C)nnc2c1ccccc1F
InChI	1/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
InChI_3D	1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,19,1,2,3,4,11,18,5,6,12,7,9,10,8,13,20,29,21,22,24,23,25,27,26,28/E:(2,3,4)/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;;;s9;d11;s12;;;;;s10;s14;s12s15s16s17;s5d10;d5;d8;d9s23;d13;s8s9s25;s10s19s22;s13s18;s7;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:4.2956,-3.4267,0;3.6308,-4.1737,0;3.9866,-2.4756,0;2.647,-3.9676,0;-.3587,-5.0442,0;3.0028,-2.2695,0;2.328,-3.0144,0;2.6938,-1.3184,0;1.736,0,0;-.8625,-3.507,0;.868,.5079,0;;0,-1.0058,0;-3.5751,-3.4762,0;-.37,1.365,0;-1.365,-.37,0;-1.735,.995,0;-.8639,-2.507,0;-2.624,-3.785,0;-.8675,.4975,0;-.051,-4.0912,0;-1.3603,-5.0484,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-1.6728,-4.0937,0;-.8653,-1.507,0;1.3492,-2.8093,0;4.785,-3.5292,0;3.7874,-4.6486,0;4.3206,-2.1036,0;2.3146,-4.3411,0;-.0636,-5.4478,0;.868,1.0079,0;-3.4207,-3.0006,0;-3.7295,-3.9518,0;-4.0507,-3.3218,0;-.8037,1.6137,0;.0637,1.1162,0;-.1213,1.7987,0;-1.7987,-.1213,0;-.9312,-.6187,0;-1.6137,-.8037,0;-1.9837,.5612,0;-1.4862,1.4287,0;-2.1687,1.2437,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-2.7783,-4.2605,0;-2.4696,-3.3094,0;
Duplicates	DB12238
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12238.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12238.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12238.sdf