CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195133_t0 (2537809)

Formula C₁₈H₁₂FN₇OS₂

MW 425.46

InChIKey CTICDXGHZUTUJO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.0214

PSA 158.84

MR 107.598

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.17227

PM7_Total_Energy_ev -4786.43327

PM7_Electronic_Energy_ev -34295.5091

PM7_Dipole_Debye 3.32582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.661

PM7_COSMO_Area_square_ang 402.58

PM7_COSMO_Volue_cubic_ang 442.78

PM7_Electron_Affinity_ev 1.661

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -5.3685

PM7_Electronigativity_ev 5.3685

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 3.886822960215779

OPENEYE_Name 5-[2-(7-fluoro-1~{H}-benzotriazol-5-yl)thiazol-4-yl]-4-methyl-2-(pyridazin-3-yloxymethyl)thiazole

SMILES c1cc(nnc1)OCc2nc(c(s2)c3csc(n3)c4cc5c(c(c4)F)[nH]nn5)C

Canonical_SMILES Cc1nc(sc1c1csc(n1)c1cc(F)c2c(c1)nn[nH]2)COc1cccnn1

InChI 1/C18H12FN7OS2/c1-9-17(29-15(21-9)7-27-14-3-2-4-20-24-14)13-8-28-18(22-13)10-5-11(19)16-12(6-10)23-26-25-16/h2-6,8H,7H2,1H3,(H,23,25,26)/f/h25H

InChI_3D 1S/C18H12FN7OS2/c1-9-17(29-15(21-9)7-27-14-3-2-4-20-24-14)13-8-28-18(22-13)10-5-11(19)16-12(6-10)23-26-25-16/h2-6,8H,7H2,1H3,(H,23,25,26)

AuxInfo 1/1/N:17,1,2,5,4,3,18,6,13,7,10,8,11,14,16,9,12,15,27,19,22,21,20,23,25,24,26,28,29/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNNNOFSSHHHHHHHHHHHH/rB:d1;;;s1;;d3s4;s3;d8;d4s9;d6;s11;d12;s2;s7;;s13;s16;d5;s8;s11d15;s13d16;d14s19;d20;s9s24;s14s18;s10;s6s15;s12s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s25;/rC:-3.3841,-9.5149,0;-2.6435,-8.8429,0;.868,-1.5037,0;;-4.3403,-9.2053,0;-2.4486,-1.8481,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-1.9485,-2.7141,0;-2.354,-3.6282,0;-3.3325,-3.8345,0;-2.8498,-7.8644,0;-.8653,-1.507,0;-2.5216,-5.2391,0;-4.0754,-3.1652,0;-2.314,-6.2173,0;-4.556,-8.2238,0;2.6938,-1.3184,0;-.9696,-2.5032,0;-3.4362,-4.8305,0;-3.806,-7.5549,0;3.2858,-.5036,0;2.6938,.311,0;-2.1064,-7.1955,0;.868,1.5079,0;-1.7839,-1.1006,0;-1.85,-4.4922,0;-3.2789,-10.0037,0;-2.1678,-8.9969,0;.8677,-2.0037,0;-.4337,.2487,0;-4.7106,-9.5414,0;-2.946,-1.7974,0;-4.4101,-3.5366,0;-3.7408,-2.7937,0;-4.4469,-2.8305,0;-1.8249,-6.1135,0;-2.8031,-6.3211,0;2.8483,.7865,0;

Duplicates CHEMBL5195133_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195133_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195133_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195133_t0.sdf

Formula	C₁₈H₁₂FN₇OS₂
MW	425.46
InChIKey	CTICDXGHZUTUJO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.0214
PSA	158.84
MR	107.598
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.17227
PM7_Total_Energy_ev	-4786.43327
PM7_Electronic_Energy_ev	-34295.5091
PM7_Dipole_Debye	3.32582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.661
PM7_COSMO_Area_square_ang	402.58
PM7_COSMO_Volue_cubic_ang	442.78
PM7_Electron_Affinity_ev	1.661
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-5.3685
PM7_Electronigativity_ev	5.3685
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	3.886822960215779
OPENEYE_Name	5-[2-(7-fluoro-1~{H}-benzotriazol-5-yl)thiazol-4-yl]-4-methyl-2-(pyridazin-3-yloxymethyl)thiazole
SMILES	c1cc(nnc1)OCc2nc(c(s2)c3csc(n3)c4cc5c(c(c4)F)[nH]nn5)C
Canonical_SMILES	Cc1nc(sc1c1csc(n1)c1cc(F)c2c(c1)nn[nH]2)COc1cccnn1
InChI	1/C18H12FN7OS2/c1-9-17(29-15(21-9)7-27-14-3-2-4-20-24-14)13-8-28-18(22-13)10-5-11(19)16-12(6-10)23-26-25-16/h2-6,8H,7H2,1H3,(H,23,25,26)/f/h25H
InChI_3D	1S/C18H12FN7OS2/c1-9-17(29-15(21-9)7-27-14-3-2-4-20-24-14)13-8-28-18(22-13)10-5-11(19)16-12(6-10)23-26-25-16/h2-6,8H,7H2,1H3,(H,23,25,26)
AuxInfo	1/1/N:17,1,2,5,4,3,18,6,13,7,10,8,11,14,16,9,12,15,27,19,22,21,20,23,25,24,26,28,29/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNNNOFSSHHHHHHHHHHHH/rB:d1;;;s1;;d3s4;s3;d8;d4s9;d6;s11;d12;s2;s7;;s13;s16;d5;s8;s11d15;s13d16;d14s19;d20;s9s24;s14s18;s10;s6s15;s12s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s25;/rC:-3.3841,-9.5149,0;-2.6435,-8.8429,0;.868,-1.5037,0;;-4.3403,-9.2053,0;-2.4486,-1.8481,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-1.9485,-2.7141,0;-2.354,-3.6282,0;-3.3325,-3.8345,0;-2.8498,-7.8644,0;-.8653,-1.507,0;-2.5216,-5.2391,0;-4.0754,-3.1652,0;-2.314,-6.2173,0;-4.556,-8.2238,0;2.6938,-1.3184,0;-.9696,-2.5032,0;-3.4362,-4.8305,0;-3.806,-7.5549,0;3.2858,-.5036,0;2.6938,.311,0;-2.1064,-7.1955,0;.868,1.5079,0;-1.7839,-1.1006,0;-1.85,-4.4922,0;-3.2789,-10.0037,0;-2.1678,-8.9969,0;.8677,-2.0037,0;-.4337,.2487,0;-4.7106,-9.5414,0;-2.946,-1.7974,0;-4.4101,-3.5366,0;-3.7408,-2.7937,0;-4.4469,-2.8305,0;-1.8249,-6.1135,0;-2.8031,-6.3211,0;2.8483,.7865,0;
Duplicates	CHEMBL5195133_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195133_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195133_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195133_t0.sdf