CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197310 (2540174)

Formula C₂₄H₂₆F₃N₁₁OS

MW 573.6

InChIKey FOTHCBLLGUAJKS-BLUBFANVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.8

logP 4.0133

PSA 180.9

MR 146.117

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.24396

PM7_Total_Energy_ev -7213.10283

PM7_Electronic_Energy_ev -67122.42005

PM7_Dipole_Debye 4.62044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 500.03

PM7_COSMO_Volue_cubic_ang 645.65

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 3.5006146476245155

OPENEYE_Name ~{N}-[6-[4-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-1-piperidyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide

SMILES c1cc(ccc1Cn2cc(nn2)CCC(=O)Nc3ccc(nn3)N4CCC(CC4)Nc5nnc(s5)N)C(F)(F)F

Canonical_SMILES O=C(Nc1ccc(nn1)N1CCC(CC1)Nc1nnc(s1)N)CCc1nnn(c1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C24H26F3N11OS/c25-24(26,27)16-3-1-15(2-4-16)13-38-14-18(31-36-38)5-8-21(39)30-19-6-7-20(33-32-19)37-11-9-17(10-12-37)29-23-35-34-22(28)40-23/h1-4,6-7,14,17H,5,8-13H2,(H2,28,34)(H,29,35)(H,30,32,39)/f/h29-30H,28H2

InChI_3D 1S/C24H26F3N11OS/c25-24(26,27)16-3-1-15(2-4-16)13-38-14-18(31-36-38)5-8-21(39)30-19-6-7-20(33-32-19)37-11-9-17(10-12-37)29-23-35-34-22(28)40-23/h1-4,6-7,14,17H,5,8-13H2,(H2,28,34)(H,29,35)(H,30,32,39)

AuxInfo 1/1/N:1,2,3,4,22,6,5,23,16,17,18,19,21,7,8,9,20,10,12,11,15,13,14,24,37,38,39,33,35,34,25,27,26,28,29,30,32,31,36,40/E:(1,2)(3,4)(9,10)(11,12)(25,26,27)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;d7;s5;s6;;;;;;s16;s17;s16s17;s8;s10;s15s22;s9;s10;d11;d12s26;d13;d14s28;d25;s7s21s30;s11s18s19;s13;s12s15;s14s20;d15;s24;s24;s24;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s33;s33;s34;s35;/rC:10.0408,-.7156,0;10.2247,-2.4408,0;11.0404,-.6091,0;11.2242,-2.3343,0;;.8674,-.4976,0;6.9774,-1.1017,0;9.6381,-1.631,0;11.6371,-1.4179,0;6.0628,-1.506,0;0,1.0051,0;1.7348,0,0;-5.6352,5.0691,0;-4.2018,4.3147,0;3.4668,-.0024,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;8.6437,-1.7369,0;5.1975,-1.0048,0;4.3322,-.5036,0;12.6315,-1.3119,0;6.1675,-2.502,0;.8674,1.5126,0;1.7348,1.0051,0;-5.8025,4.0816,0;-4.9163,3.6152,0;7.1466,-2.7127,0;7.6493,-1.8429,0;-.8675,1.5026,0;-6.3339,5.7845,0;2.6001,-.5012,0;-3.2163,4.1449,0;3.4682,.9976,0;12.5255,-.3175,0;12.7375,-2.3063,0;13.6259,-1.2059,0;-4.641,5.2135,0;9.7458,-.312,0;10.0213,-2.8976,0;11.2417,-.1514,0;11.5175,-2.7393,0;-.4327,-.2506,0;.8674,-.9976,0;7.0812,-.6126,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3892,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-3.1037,2.415,0;8.6967,-2.2341,0;8.5907,-1.2397,0;4.9469,-1.4375,0;5.4481,-.5721,0;4.5828,-.0709,0;4.0816,-.9363,0;-6.1988,6.2659,0;-6.8184,5.6608,0;2.5994,-1.0012,0;-2.8964,4.5292,0;

Duplicates CHEMBL5197310

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197310.sdf

Formula	C₂₄H₂₆F₃N₁₁OS
MW	573.6
InChIKey	FOTHCBLLGUAJKS-BLUBFANVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.8
logP	4.0133
PSA	180.9
MR	146.117
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.24396
PM7_Total_Energy_ev	-7213.10283
PM7_Electronic_Energy_ev	-67122.42005
PM7_Dipole_Debye	4.62044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	500.03
PM7_COSMO_Volue_cubic_ang	645.65
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	3.5006146476245155
OPENEYE_Name	~{N}-[6-[4-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-1-piperidyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide
SMILES	c1cc(ccc1Cn2cc(nn2)CCC(=O)Nc3ccc(nn3)N4CCC(CC4)Nc5nnc(s5)N)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(nn1)N1CCC(CC1)Nc1nnc(s1)N)CCc1nnn(c1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C24H26F3N11OS/c25-24(26,27)16-3-1-15(2-4-16)13-38-14-18(31-36-38)5-8-21(39)30-19-6-7-20(33-32-19)37-11-9-17(10-12-37)29-23-35-34-22(28)40-23/h1-4,6-7,14,17H,5,8-13H2,(H2,28,34)(H,29,35)(H,30,32,39)/f/h29-30H,28H2
InChI_3D	1S/C24H26F3N11OS/c25-24(26,27)16-3-1-15(2-4-16)13-38-14-18(31-36-38)5-8-21(39)30-19-6-7-20(33-32-19)37-11-9-17(10-12-37)29-23-35-34-22(28)40-23/h1-4,6-7,14,17H,5,8-13H2,(H2,28,34)(H,29,35)(H,30,32,39)
AuxInfo	1/1/N:1,2,3,4,22,6,5,23,16,17,18,19,21,7,8,9,20,10,12,11,15,13,14,24,37,38,39,33,35,34,25,27,26,28,29,30,32,31,36,40/E:(1,2)(3,4)(9,10)(11,12)(25,26,27)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;d7;s5;s6;;;;;;s16;s17;s16s17;s8;s10;s15s22;s9;s10;d11;d12s26;d13;d14s28;d25;s7s21s30;s11s18s19;s13;s12s15;s14s20;d15;s24;s24;s24;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s33;s33;s34;s35;/rC:10.0408,-.7156,0;10.2247,-2.4408,0;11.0404,-.6091,0;11.2242,-2.3343,0;;.8674,-.4976,0;6.9774,-1.1017,0;9.6381,-1.631,0;11.6371,-1.4179,0;6.0628,-1.506,0;0,1.0051,0;1.7348,0,0;-5.6352,5.0691,0;-4.2018,4.3147,0;3.4668,-.0024,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;8.6437,-1.7369,0;5.1975,-1.0048,0;4.3322,-.5036,0;12.6315,-1.3119,0;6.1675,-2.502,0;.8674,1.5126,0;1.7348,1.0051,0;-5.8025,4.0816,0;-4.9163,3.6152,0;7.1466,-2.7127,0;7.6493,-1.8429,0;-.8675,1.5026,0;-6.3339,5.7845,0;2.6001,-.5012,0;-3.2163,4.1449,0;3.4682,.9976,0;12.5255,-.3175,0;12.7375,-2.3063,0;13.6259,-1.2059,0;-4.641,5.2135,0;9.7458,-.312,0;10.0213,-2.8976,0;11.2417,-.1514,0;11.5175,-2.7393,0;-.4327,-.2506,0;.8674,-.9976,0;7.0812,-.6126,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3892,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-3.1037,2.415,0;8.6967,-2.2341,0;8.5907,-1.2397,0;4.9469,-1.4375,0;5.4481,-.5721,0;4.5828,-.0709,0;4.0816,-.9363,0;-6.1988,6.2659,0;-6.8184,5.6608,0;2.5994,-1.0012,0;-2.8964,4.5292,0;
Duplicates	CHEMBL5197310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197310.sdf