CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08708 (8331)

Formula C₁₈H₁₈F₃N₅

MW 361.37

InChIKey XYYDXQCAYXOGQT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5.61

logP 4.6277

PSA 55.11

MR 92.4467

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.00227

PM7_Total_Energy_ev -4780.51695

PM7_Electronic_Energy_ev -35780.36743

PM7_Dipole_Debye 6.6284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 342.16

PM7_COSMO_Volue_cubic_ang 411.89

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.1949472826755194

OPENEYE_Name ~{N}-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

SMILES c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CCCCC4

Canonical_SMILES FC(c1cccc(c1)c1nnc2n1nc(cc2)NC1CCCCC1)(F)F

InChI 1/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)/f/h22H

InChI_3D 1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)

AuxInfo 1/1/N:12,13,14,1,2,3,15,16,10,9,4,5,6,17,11,8,7,18,24,25,26,23,20,19,21,22/E:(2,3)(7,8)(19,20,21)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;d9;s10;;s12;s12;s13;s14;s15s16;s6;d7;d8s19;d11;s7s8s21;s11s17;s18;s18;s18;s1;s2;s3;s4;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s23;/rC:4.2938,-3.4286,0;3.9806,-2.4789,0;3.6222,-4.1766,0;2.3312,-3.0174,0;3.0028,-2.2695,0;2.6375,-3.9748,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.156,-4.7963,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-.8629,-3.257,0;1.9694,-4.7188,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;2.7135,-5.3869,0;1.2253,-4.0508,0;1.3013,-5.4629,0;4.7831,-3.5312,0;4.3147,-2.1068,0;3.7788,-4.6514,0;1.8423,-2.9127,0;.868,1.0079,0;-.4337,.2487,0;-2.1568,-5.2963,0;-2.6484,-4.8834,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-.3702,-3.1714,0;-1.2987,-1.2576,0;

Duplicates DB08708

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08708.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08708.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08708.sdf

Formula	C₁₈H₁₈F₃N₅
MW	361.37
InChIKey	XYYDXQCAYXOGQT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5.61
logP	4.6277
PSA	55.11
MR	92.4467
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.00227
PM7_Total_Energy_ev	-4780.51695
PM7_Electronic_Energy_ev	-35780.36743
PM7_Dipole_Debye	6.6284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	342.16
PM7_COSMO_Volue_cubic_ang	411.89
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.1949472826755194
OPENEYE_Name	~{N}-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILES	c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CCCCC4
Canonical_SMILES	FC(c1cccc(c1)c1nnc2n1nc(cc2)NC1CCCCC1)(F)F
InChI	1/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)/f/h22H
InChI_3D	1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)
AuxInfo	1/1/N:12,13,14,1,2,3,15,16,10,9,4,5,6,17,11,8,7,18,24,25,26,23,20,19,21,22/E:(2,3)(7,8)(19,20,21)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;d9;s10;;s12;s12;s13;s14;s15s16;s6;d7;d8s19;d11;s7s8s21;s11s17;s18;s18;s18;s1;s2;s3;s4;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s23;/rC:4.2938,-3.4286,0;3.9806,-2.4789,0;3.6222,-4.1766,0;2.3312,-3.0174,0;3.0028,-2.2695,0;2.6375,-3.9748,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.156,-4.7963,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-.8629,-3.257,0;1.9694,-4.7188,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;2.7135,-5.3869,0;1.2253,-4.0508,0;1.3013,-5.4629,0;4.7831,-3.5312,0;4.3147,-2.1068,0;3.7788,-4.6514,0;1.8423,-2.9127,0;.868,1.0079,0;-.4337,.2487,0;-2.1568,-5.2963,0;-2.6484,-4.8834,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-.3702,-3.1714,0;-1.2987,-1.2576,0;
Duplicates	DB08708
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08708.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08708.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08708.sdf