CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199709 (2542697)

Formula C₂₄H₈Cl₄F₆N₂O₁₀S₂

MW 804.27

InChIKey DEPANVVLRIXCAI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.14

logP 9.2578

PSA 191.21

MR 157.341

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -551.66462

PM7_Total_Energy_ev -10593.28211

PM7_Electronic_Energy_ev -92121.55757

PM7_Dipole_Debye 5.34212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -1.795

PM7_COSMO_Area_square_ang 573.5

PM7_COSMO_Volue_cubic_ang 711.9

PM7_Electron_Affinity_ev 1.795

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -5.7925

PM7_Electronigativity_ev 5.7925

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 4.196755003126954

OPENEYE_Name [3-hydroxy-4-[4,5,9,10-tetrachloro-13-oxo-17-(trifluoromethylsulfonyloxy)-2-oxa-7,11-diazatetracyclo[12.4.0.0^{3,7}.0^{8,12}]octadeca-1(14),3,5,8(12),9,15,17-heptaene-6-carbonyl]phenyl] trifluoromethanesulfonate

SMILES c1cc(cc2c1C(=O)c3c(c(c([nH]3)Cl)Cl)-n4c(c(c(c4O2)Cl)Cl)C(=O)c5ccc(cc5O)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F

Canonical_SMILES Oc1cc(ccc1C(=O)c1c(Cl)c(c2n1c1c(Cl)c([nH]c1c(=O)c1c(o2)cc(cc1)OS(=O)(=O)C(F)(F)F)Cl)Cl)OS(=O)(=O)C(F)(F)F

InChI 1/C24H8Cl4F6N2O10S2/c25-13-14(26)22-36(18(13)20(39)9-3-1-7(5-11(9)37)45-47(40,41)23(29,30)31)17-15(27)21(28)35-16(17)19(38)10-4-2-8(6-12(10)44-22)46-48(42,43)24(32,33)34/h1-6,35,37H

InChI_3D 1S/C24H8Cl4F6N2O10S2/c25-13-14(26)22-36(18(13)20(39)9-3-1-7(5-11(9)37)45-47(40,41)23(29,30)31)17-15(27)21(28)35-16(17)19(38)10-4-2-8(6-12(10)44-22)46-48(42,43)24(32,33)34/h1-6,35,37H

AuxInfo 1/0/N:4,3,2,1,6,5,12,11,8,7,13,10,15,16,14,17,9,18,21,22,20,19,24,23,46,47,45,48,40,41,42,37,38,39,25,26,34,27,28,31,32,29,30,33,36,35,44,43/E:(29,30,31)(32,33,34)(40,41)(42,43)/CRV:47.6,48.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOFFFFFFSSClClClClHHHHHHHH/rB:;d1;d2;;;s1;s2;;s5d7;s3d5;s4d6;s6d8;s9;;s15;d9;d15;d16;d14;s7s17;s8s18;;;s17s20;s9s18s19;d21;d22;;;;;s10s19;s13;s11;s12;s23;s23;s23;s24;s24;s24;s23d29d30s35;s24d31d32s36;s14;s15;s16;s20;s1;s2;s3;s4;s5;s6;s25;s34;/rC:-7.5208,2.8411,0;-.8675,.4975,0;-8.3579,2.294,0;;-7.4103,.8441,0;.8675,1.5027,0;-6.6285,2.3897,0;-.8675,1.5027,0;-4.218,2.5232,0;-6.5732,1.3912,0;-8.3026,1.2955,0;.8675,.4975,0;0,2.0104,0;-3.3534,3.0257,0;-3.3495,.1258,0;-4.3271,-.0849,0;-4.9631,3.1901,0;-3.248,1.1207,0;-4.8296,.7796,0;-3.5642,4.0033,0;-5.9616,3.1348,0;-1.735,2.0001,0;-9.6569,-1.6589,0;4.1153,.6178,0;-4.5591,4.1049,0;-4.1627,1.5247,0;-6.3947,4.0361,0;-1.7379,3.0001,0;-10.7107,-.7157,0;-8.7137,-.6051,0;3.7473,-.7477,0;2.7498,.9858,0;-5.8281,.7243,0;0,3.0104,0;-9.7675,.3381,0;2.3818,-.3797,0;-9.6016,-2.6574,0;-10.6554,-1.7142,0;-8.6584,-1.6036,0;4.982,1.1165,0;4.614,-.249,0;3.6165,1.4845,0;-9.7122,-.6604,0;3.2485,.119,0;-2.4387,2.6217,0;-2.6044,-.5411,0;-4.7311,-.9997,0;-2.8973,4.7484,0;-7.5485,3.3403,0;-1.3001,.2469,0;-8.8041,2.5196,0;0,-.5,0;-7.3826,.3449,0;1.3012,1.7514,0;-4.8103,4.5371,0;-.433,3.2604,0;

Duplicates CHEMBL5199709

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199709.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199709.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199709.sdf

Formula	C₂₄H₈Cl₄F₆N₂O₁₀S₂
MW	804.27
InChIKey	DEPANVVLRIXCAI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.14
logP	9.2578
PSA	191.21
MR	157.341
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-551.66462
PM7_Total_Energy_ev	-10593.28211
PM7_Electronic_Energy_ev	-92121.55757
PM7_Dipole_Debye	5.34212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-1.795
PM7_COSMO_Area_square_ang	573.5
PM7_COSMO_Volue_cubic_ang	711.9
PM7_Electron_Affinity_ev	1.795
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-5.7925
PM7_Electronigativity_ev	5.7925
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	4.196755003126954
OPENEYE_Name	[3-hydroxy-4-[4,5,9,10-tetrachloro-13-oxo-17-(trifluoromethylsulfonyloxy)-2-oxa-7,11-diazatetracyclo[12.4.0.0^{3,7}.0^{8,12}]octadeca-1(14),3,5,8(12),9,15,17-heptaene-6-carbonyl]phenyl] trifluoromethanesulfonate
SMILES	c1cc(cc2c1C(=O)c3c(c(c([nH]3)Cl)Cl)-n4c(c(c(c4O2)Cl)Cl)C(=O)c5ccc(cc5O)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Canonical_SMILES	Oc1cc(ccc1C(=O)c1c(Cl)c(c2n1c1c(Cl)c([nH]c1c(=O)c1c(o2)cc(cc1)OS(=O)(=O)C(F)(F)F)Cl)Cl)OS(=O)(=O)C(F)(F)F
InChI	1/C24H8Cl4F6N2O10S2/c25-13-14(26)22-36(18(13)20(39)9-3-1-7(5-11(9)37)45-47(40,41)23(29,30)31)17-15(27)21(28)35-16(17)19(38)10-4-2-8(6-12(10)44-22)46-48(42,43)24(32,33)34/h1-6,35,37H
InChI_3D	1S/C24H8Cl4F6N2O10S2/c25-13-14(26)22-36(18(13)20(39)9-3-1-7(5-11(9)37)45-47(40,41)23(29,30)31)17-15(27)21(28)35-16(17)19(38)10-4-2-8(6-12(10)44-22)46-48(42,43)24(32,33)34/h1-6,35,37H
AuxInfo	1/0/N:4,3,2,1,6,5,12,11,8,7,13,10,15,16,14,17,9,18,21,22,20,19,24,23,46,47,45,48,40,41,42,37,38,39,25,26,34,27,28,31,32,29,30,33,36,35,44,43/E:(29,30,31)(32,33,34)(40,41)(42,43)/CRV:47.6,48.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOFFFFFFSSClClClClHHHHHHHH/rB:;d1;d2;;;s1;s2;;s5d7;s3d5;s4d6;s6d8;s9;;s15;d9;d15;d16;d14;s7s17;s8s18;;;s17s20;s9s18s19;d21;d22;;;;;s10s19;s13;s11;s12;s23;s23;s23;s24;s24;s24;s23d29d30s35;s24d31d32s36;s14;s15;s16;s20;s1;s2;s3;s4;s5;s6;s25;s34;/rC:-7.5208,2.8411,0;-.8675,.4975,0;-8.3579,2.294,0;;-7.4103,.8441,0;.8675,1.5027,0;-6.6285,2.3897,0;-.8675,1.5027,0;-4.218,2.5232,0;-6.5732,1.3912,0;-8.3026,1.2955,0;.8675,.4975,0;0,2.0104,0;-3.3534,3.0257,0;-3.3495,.1258,0;-4.3271,-.0849,0;-4.9631,3.1901,0;-3.248,1.1207,0;-4.8296,.7796,0;-3.5642,4.0033,0;-5.9616,3.1348,0;-1.735,2.0001,0;-9.6569,-1.6589,0;4.1153,.6178,0;-4.5591,4.1049,0;-4.1627,1.5247,0;-6.3947,4.0361,0;-1.7379,3.0001,0;-10.7107,-.7157,0;-8.7137,-.6051,0;3.7473,-.7477,0;2.7498,.9858,0;-5.8281,.7243,0;0,3.0104,0;-9.7675,.3381,0;2.3818,-.3797,0;-9.6016,-2.6574,0;-10.6554,-1.7142,0;-8.6584,-1.6036,0;4.982,1.1165,0;4.614,-.249,0;3.6165,1.4845,0;-9.7122,-.6604,0;3.2485,.119,0;-2.4387,2.6217,0;-2.6044,-.5411,0;-4.7311,-.9997,0;-2.8973,4.7484,0;-7.5485,3.3403,0;-1.3001,.2469,0;-8.8041,2.5196,0;0,-.5,0;-7.3826,.3449,0;1.3012,1.7514,0;-4.8103,4.5371,0;-.433,3.2604,0;
Duplicates	CHEMBL5199709
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199709.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199709.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199709.sdf