CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199401 (2542359)

Formula C₃₁H₁₄Cl₃F₆N₃O₄S₂

MW 776.95

InChIKey BTOJAGLHYUFZIS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 10.51

logP 10.4373

PSA 161.75

MR 172.692

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.21885

PM7_Total_Energy_ev -9683.62328

PM7_Electronic_Energy_ev -94660.12165

PM7_Dipole_Debye 6.92519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.894

PM7_COSMO_Area_square_ang 555.86

PM7_COSMO_Volue_cubic_ang 759.04

PM7_Electron_Affinity_ev 1.894

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -5.5235

PM7_Electronigativity_ev 5.5235

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 4.202927710428433

OPENEYE_Name [5-(1,3-benzothiazol-2-ylsulfanyl)-4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone

SMILES c1ccc2c(c1)nc(s2)Sc3c(cc(n3c4c(c([nH]c4C(=O)c5ccc(cc5O)C(F)(F)F)Cl)Cl)C(=O)c6ccc(cc6O)C(F)(F)F)Cl

Canonical_SMILES Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1sc2c(n1)cccc2)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F

InChI 1/C31H14Cl3F6N3O4S2/c32-16-11-18(25(46)14-7-5-12(9-19(14)44)30(35,36)37)43(28(16)49-29-41-17-3-1-2-4-21(17)48-29)24-22(33)27(34)42-23(24)26(47)15-8-6-13(10-20(15)45)31(38,39)40/h1-11,42,44-45H

InChI_3D 1S/C31H14Cl3F6N3O4S2/c32-16-11-18(25(46)14-7-5-12(9-19(14)44)30(35,36)37)43(28(16)49-29-41-17-3-1-2-4-21(17)48-29)24-22(33)27(34)42-23(24)26(47)15-8-6-13(10-20(15)45)31(38,39)40/h1-11,42,44-45H

AuxInfo 1/0/N:1,2,7,8,5,6,3,4,9,10,11,14,15,12,13,21,16,23,18,19,20,22,24,17,28,29,26,25,27,30,31,47,48,49,39,40,41,42,43,44,32,33,34,37,38,35,36,45,46/E:(35,36,37)(38,39,40)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFFSSClClClHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;;;s3;s4;s5d9;s6d10;d7;;s9d12;s10d13;d8s16;s11;s17;d11;d17;d21;d22;;s12s23;s13s24;s14;s15;s16d27;s24s26;s17s23s25;d28;d29;s18;s19;s30;s30;s30;s31;s31;s31;s20s27;s25s27;s21;s22;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s33;s37;s38;/rC:;0,1.0058,0;6.2648,-4.1852,0;10.3259,.067,0;6.3676,-5.1799,0;11.3259,.0625,0;.868,-.4978,0;.868,1.5138,0;8.094,-5.0066,0;11.323,-1.6727,0;5.1228,-1.9502,0;7.0808,-3.5982,0;9.8219,-.8027,0;7.278,-5.5936,0;11.827,-.803,0;1.736,-.0012,0;6.9595,.8275,0;7.9996,-4.0059,0;10.3178,-1.6769,0;1.736,1.0058,0;4.3795,-1.2791,0;6.7554,1.808,0;5.9881,-1.4491,0;7.9538,.7215,0;4.7858,-.3636,0;7.6237,2.3073,0;3.2858,.5023,0;6.901,-1.8575,0;8.8219,-.7981,0;7.3764,-6.5888,0;12.827,-.8031,0;2.6938,-.3125,0;8.3677,1.6322,0;5.7848,-.4696,0;7.711,-1.2711,0;8.3179,-1.6618,0;8.8113,-3.4219,0;9.8164,-2.5421,0;8.3716,-6.4904,0;6.3813,-6.6872,0;7.4748,-7.5839,0;12.8268,-1.8031,0;12.8272,.1969,0;13.827,-.8033,0;2.6938,1.3169,0;4.2858,.5024,0;3.4013,-1.4868,0;5.8431,2.2175,0;7.731,3.3015,0;-.4327,-.2506,0;-.4337,1.2545,0;5.8087,-3.9803,0;10.0772,.5008,0;5.9617,-5.4719,0;11.5766,.4951,0;.8677,-.9978,0;.868,2.0138,0;8.5492,-5.2135,0;11.5735,-2.1053,0;5.0705,-2.4474,0;8.8574,1.7334,0;9.2672,-3.6275,0;9.3164,-2.5413,0;

Duplicates CHEMBL5199401

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199401.sdf

Formula	C₃₁H₁₄Cl₃F₆N₃O₄S₂
MW	776.95
InChIKey	BTOJAGLHYUFZIS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	10.51
logP	10.4373
PSA	161.75
MR	172.692
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.21885
PM7_Total_Energy_ev	-9683.62328
PM7_Electronic_Energy_ev	-94660.12165
PM7_Dipole_Debye	6.92519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.894
PM7_COSMO_Area_square_ang	555.86
PM7_COSMO_Volue_cubic_ang	759.04
PM7_Electron_Affinity_ev	1.894
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-5.5235
PM7_Electronigativity_ev	5.5235
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	4.202927710428433
OPENEYE_Name	[5-(1,3-benzothiazol-2-ylsulfanyl)-4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
SMILES	c1ccc2c(c1)nc(s2)Sc3c(cc(n3c4c(c([nH]c4C(=O)c5ccc(cc5O)C(F)(F)F)Cl)Cl)C(=O)c6ccc(cc6O)C(F)(F)F)Cl
Canonical_SMILES	Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1sc2c(n1)cccc2)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F
InChI	1/C31H14Cl3F6N3O4S2/c32-16-11-18(25(46)14-7-5-12(9-19(14)44)30(35,36)37)43(28(16)49-29-41-17-3-1-2-4-21(17)48-29)24-22(33)27(34)42-23(24)26(47)15-8-6-13(10-20(15)45)31(38,39)40/h1-11,42,44-45H
InChI_3D	1S/C31H14Cl3F6N3O4S2/c32-16-11-18(25(46)14-7-5-12(9-19(14)44)30(35,36)37)43(28(16)49-29-41-17-3-1-2-4-21(17)48-29)24-22(33)27(34)42-23(24)26(47)15-8-6-13(10-20(15)45)31(38,39)40/h1-11,42,44-45H
AuxInfo	1/0/N:1,2,7,8,5,6,3,4,9,10,11,14,15,12,13,21,16,23,18,19,20,22,24,17,28,29,26,25,27,30,31,47,48,49,39,40,41,42,43,44,32,33,34,37,38,35,36,45,46/E:(35,36,37)(38,39,40)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFFSSClClClHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;;;s3;s4;s5d9;s6d10;d7;;s9d12;s10d13;d8s16;s11;s17;d11;d17;d21;d22;;s12s23;s13s24;s14;s15;s16d27;s24s26;s17s23s25;d28;d29;s18;s19;s30;s30;s30;s31;s31;s31;s20s27;s25s27;s21;s22;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s33;s37;s38;/rC:;0,1.0058,0;6.2648,-4.1852,0;10.3259,.067,0;6.3676,-5.1799,0;11.3259,.0625,0;.868,-.4978,0;.868,1.5138,0;8.094,-5.0066,0;11.323,-1.6727,0;5.1228,-1.9502,0;7.0808,-3.5982,0;9.8219,-.8027,0;7.278,-5.5936,0;11.827,-.803,0;1.736,-.0012,0;6.9595,.8275,0;7.9996,-4.0059,0;10.3178,-1.6769,0;1.736,1.0058,0;4.3795,-1.2791,0;6.7554,1.808,0;5.9881,-1.4491,0;7.9538,.7215,0;4.7858,-.3636,0;7.6237,2.3073,0;3.2858,.5023,0;6.901,-1.8575,0;8.8219,-.7981,0;7.3764,-6.5888,0;12.827,-.8031,0;2.6938,-.3125,0;8.3677,1.6322,0;5.7848,-.4696,0;7.711,-1.2711,0;8.3179,-1.6618,0;8.8113,-3.4219,0;9.8164,-2.5421,0;8.3716,-6.4904,0;6.3813,-6.6872,0;7.4748,-7.5839,0;12.8268,-1.8031,0;12.8272,.1969,0;13.827,-.8033,0;2.6938,1.3169,0;4.2858,.5024,0;3.4013,-1.4868,0;5.8431,2.2175,0;7.731,3.3015,0;-.4327,-.2506,0;-.4337,1.2545,0;5.8087,-3.9803,0;10.0772,.5008,0;5.9617,-5.4719,0;11.5766,.4951,0;.8677,-.9978,0;.868,2.0138,0;8.5492,-5.2135,0;11.5735,-2.1053,0;5.0705,-2.4474,0;8.8574,1.7334,0;9.2672,-3.6275,0;9.3164,-2.5413,0;
Duplicates	CHEMBL5199401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199401.sdf