CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199890 (2542883)

Formula C₁₇H₁₉F₃N₈S

MW 424.45

InChIKey GMKXJHWPZHQJQM-PDJAEHLQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.6362

PSA 118.22

MR 103.148

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.03269

PM7_Total_Energy_ev -5406.00824

PM7_Electronic_Energy_ev -40270.27133

PM7_Dipole_Debye 8.18977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 408.24

PM7_COSMO_Volue_cubic_ang 466.92

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 3.2980734722222222

OPENEYE_Name ~{N}1-(3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

SMILES c1cnc(nc1NC2CCC(CC2)Nc3ccc4nnc(n4n3)SC)C(F)(F)F

Canonical_SMILES CSc1nnc2n1nc(cc2)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F

InChI 1/C17H19F3N8S/c1-29-16-26-25-14-7-6-13(27-28(14)16)23-11-4-2-10(3-5-11)22-12-8-9-21-15(24-12)17(18,19)20/h6-11H,2-5H2,1H3,(H,23,27)(H,21,22,24)/f/h22-23H

InChI_3D 1S/C17H19F3N8S/c1-29-16-26-25-14-7-6-13(27-28(14)16)23-11-4-2-10(3-5-11)22-12-8-9-21-15(24-12)17(18,19)20/h6-11H,2-5H2,1H3,(H,23,27)(H,21,22,24)/t10-,11+

AuxInfo 1/1/N:16,10,11,12,13,8,7,1,2,14,15,3,9,4,5,6,17,26,27,28,18,24,25,19,20,21,22,23,29/E:(2,3)(4,5)(18,19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNNFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10;s11;s10s11;s12s13;;s5;s2d5;d3s5;d4;d6s20;d9;s4s6s22;s3s14;s9s15;s17;s17;s17;s6s16;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s24;s25;/rC:-3.0242,-8.045,0;-3.8955,-8.5462,0;-3.0255,-7.045,0;1.736,0,0;-4.7605,-7.0425,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-2.156,-4.7963,0;-.8629,-3.257,0;3.9809,-2.4774,0;-5.6244,-6.5387,0;-4.7679,-8.0474,0;-3.8893,-6.5413,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4025,0;-5.1205,-5.6749,0;-6.4882,-6.0349,0;3.0028,-2.2695,0;-2.5913,-8.2951,0;-3.8948,-9.0462,0;.868,1.0079,0;-.4337,.2487,0;-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;-2.6484,-4.8834,0;-.3702,-3.1714,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;-1.7261,-6.797,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5199890

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.sdf

Formula	C₁₇H₁₉F₃N₈S
MW	424.45
InChIKey	GMKXJHWPZHQJQM-PDJAEHLQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.6362
PSA	118.22
MR	103.148
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.03269
PM7_Total_Energy_ev	-5406.00824
PM7_Electronic_Energy_ev	-40270.27133
PM7_Dipole_Debye	8.18977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	408.24
PM7_COSMO_Volue_cubic_ang	466.92
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	3.2980734722222222
OPENEYE_Name	~{N}1-(3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILES	c1cnc(nc1NC2CCC(CC2)Nc3ccc4nnc(n4n3)SC)C(F)(F)F
Canonical_SMILES	CSc1nnc2n1nc(cc2)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F
InChI	1/C17H19F3N8S/c1-29-16-26-25-14-7-6-13(27-28(14)16)23-11-4-2-10(3-5-11)22-12-8-9-21-15(24-12)17(18,19)20/h6-11H,2-5H2,1H3,(H,23,27)(H,21,22,24)/f/h22-23H
InChI_3D	1S/C17H19F3N8S/c1-29-16-26-25-14-7-6-13(27-28(14)16)23-11-4-2-10(3-5-11)22-12-8-9-21-15(24-12)17(18,19)20/h6-11H,2-5H2,1H3,(H,23,27)(H,21,22,24)/t10-,11+
AuxInfo	1/1/N:16,10,11,12,13,8,7,1,2,14,15,3,9,4,5,6,17,26,27,28,18,24,25,19,20,21,22,23,29/E:(2,3)(4,5)(18,19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNNFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10;s11;s10s11;s12s13;;s5;s2d5;d3s5;d4;d6s20;d9;s4s6s22;s3s14;s9s15;s17;s17;s17;s6s16;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s24;s25;/rC:-3.0242,-8.045,0;-3.8955,-8.5462,0;-3.0255,-7.045,0;1.736,0,0;-4.7605,-7.0425,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-2.156,-4.7963,0;-.8629,-3.257,0;3.9809,-2.4774,0;-5.6244,-6.5387,0;-4.7679,-8.0474,0;-3.8893,-6.5413,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4025,0;-5.1205,-5.6749,0;-6.4882,-6.0349,0;3.0028,-2.2695,0;-2.5913,-8.2951,0;-3.8948,-9.0462,0;.868,1.0079,0;-.4337,.2487,0;-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;-2.6484,-4.8834,0;-.3702,-3.1714,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;-1.7261,-6.797,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5199890
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.sdf