CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107314_s0_p0_t0 (7795)

Formula C₂₆H₃₄F₃N₃O₄S₂

MW 573.69

InChIKey TXUKOEKRMOONSI-OEBKJOATNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.38

logP 6.9332

PSA 144.04

MR 147.798

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.04335

PM7_Total_Energy_ev -7143.35528

PM7_Electronic_Energy_ev -66388.14001

PM7_Dipole_Debye 6.67835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 523.47

PM7_COSMO_Volue_cubic_ang 686.34

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.420108069904909

OPENEYE_Name [(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{C}-sulfanyl-~{N}-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]carbonimidoyl]amino]propyl] 2,2-dimethylpropanoate

SMILES c1cc(c(cc1CC(CNC(=NCc2ccc(cc2)NS(=O)(=O)C(F)(F)F)S)COC(=O)C(C)(C)C)C)C

Canonical_SMILES S/C(=NCc1ccc(cc1)NS(=O)(=O)C(F)(F)F)/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C

InChI 1/C26H34F3N3O4S2/c1-17-6-7-20(12-18(17)2)13-21(16-36-23(33)25(3,4)5)15-31-24(37)30-14-19-8-10-22(11-9-19)32-38(34,35)26(27,28)29/h6-12,21,32H,13-16H2,1-5H3,(H2,30,31,37)/f/h31,37H

InChI_3D 1S/C26H34F3N3O4S2/c1-17-6-7-20(12-18(17)2)13-21(16-36-23(33)25(3,4)5)15-31-24(37)30-14-19-8-10-22(11-9-19)32-38(34,35)26(27,28)29/h6-12,21,32H,13-16H2,1-5H3,(H2,30,31,37)/t21-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,2,1,3,4,5,6,7,20,21,22,23,10,11,8,9,24,12,13,14,25,26,34,35,36,27,29,28,30,31,32,33,37,38/E:(3,4,5)(8,9)(10,11)(27,28,29)(34,35)/F:m/E:m/CRV:38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;s1d7;s2;s7d10;s5d6;;;s10;s11;;;;s9;s8;;;s20s22s23;s13s17s18s19;;w14s21;s12;s14s22;d13;;;s13s23;s26;s26;s26;s14;s26s28d31d32;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s29;s37;/rC:;-.8675,.4975,0;3.588,-5.7012,0;5.0918,-4.8359,0;4.0894,-6.5724,0;5.5932,-5.7071,0;.8675,1.5027,0;4.0918,-4.8373,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.0945,-6.5798,0;4.6006,1.2241,0;2.0943,-3.1024,0;-1.735,2.0001,0;0,3.0104,0;4.2366,2.5907,0;5.9672,1.5882,0;5.6031,2.9547,0;1.7328,-.0038,0;3.5931,-3.9706,0;2.0968,-1.3703,0;3.0994,.3603,0;2.5981,-.505,0;5.1019,2.0894,0;4.9648,-9.8272,0;3.0943,-3.1038,0;5.9673,-8.0966,0;1.5956,-2.2356,0;5.0994,.3574,0;6.3313,-9.4632,0;4.6007,-8.4607,0;3.6006,1.2256,0;4.4635,-10.6925,0;5.8301,-10.3285,0;4.0995,-9.326,0;1.5931,-3.9677,0;5.466,-8.9619,0;0,-.5,0;-1.3001,.2469,0;3.088,-5.6997,0;5.3418,-4.4028,0;3.8375,-7.0043,0;6.0932,-5.7064,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.9859,2.158,0;4.4872,3.0233,0;3.8039,2.8413,0;6.2178,2.0208,0;5.7165,1.1555,0;6.3998,1.3376,0;5.1705,3.2054,0;6.0358,2.7041,0;5.8537,3.3874,0;1.4822,-.4364,0;1.9834,.4289,0;4.0264,-3.7212,0;3.1597,-4.2199,0;1.6642,-1.1197,0;2.5295,-1.6209,0;3.532,.1097,0;2.6667,.6109,0;3.0307,-.7556,0;6.4673,-8.0974,0;1.0956,-2.2349,0;1.8424,-4.401,0;

Duplicates CHEMBL107314_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107314_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107314_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107314_s0_p0_t0.sdf

Formula	C₂₆H₃₄F₃N₃O₄S₂
MW	573.69
InChIKey	TXUKOEKRMOONSI-OEBKJOATNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.38
logP	6.9332
PSA	144.04
MR	147.798
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.04335
PM7_Total_Energy_ev	-7143.35528
PM7_Electronic_Energy_ev	-66388.14001
PM7_Dipole_Debye	6.67835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	523.47
PM7_COSMO_Volue_cubic_ang	686.34
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.420108069904909
OPENEYE_Name	[(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{C}-sulfanyl-~{N}-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]carbonimidoyl]amino]propyl] 2,2-dimethylpropanoate
SMILES	c1cc(c(cc1CC(CNC(=NCc2ccc(cc2)NS(=O)(=O)C(F)(F)F)S)COC(=O)C(C)(C)C)C)C
Canonical_SMILES	S/C(=NCc1ccc(cc1)NS(=O)(=O)C(F)(F)F)/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C
InChI	1/C26H34F3N3O4S2/c1-17-6-7-20(12-18(17)2)13-21(16-36-23(33)25(3,4)5)15-31-24(37)30-14-19-8-10-22(11-9-19)32-38(34,35)26(27,28)29/h6-12,21,32H,13-16H2,1-5H3,(H2,30,31,37)/f/h31,37H
InChI_3D	1S/C26H34F3N3O4S2/c1-17-6-7-20(12-18(17)2)13-21(16-36-23(33)25(3,4)5)15-31-24(37)30-14-19-8-10-22(11-9-19)32-38(34,35)26(27,28)29/h6-12,21,32H,13-16H2,1-5H3,(H2,30,31,37)/t21-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,2,1,3,4,5,6,7,20,21,22,23,10,11,8,9,24,12,13,14,25,26,34,35,36,27,29,28,30,31,32,33,37,38/E:(3,4,5)(8,9)(10,11)(27,28,29)(34,35)/F:m/E:m/CRV:38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;s1d7;s2;s7d10;s5d6;;;s10;s11;;;;s9;s8;;;s20s22s23;s13s17s18s19;;w14s21;s12;s14s22;d13;;;s13s23;s26;s26;s26;s14;s26s28d31d32;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s29;s37;/rC:;-.8675,.4975,0;3.588,-5.7012,0;5.0918,-4.8359,0;4.0894,-6.5724,0;5.5932,-5.7071,0;.8675,1.5027,0;4.0918,-4.8373,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.0945,-6.5798,0;4.6006,1.2241,0;2.0943,-3.1024,0;-1.735,2.0001,0;0,3.0104,0;4.2366,2.5907,0;5.9672,1.5882,0;5.6031,2.9547,0;1.7328,-.0038,0;3.5931,-3.9706,0;2.0968,-1.3703,0;3.0994,.3603,0;2.5981,-.505,0;5.1019,2.0894,0;4.9648,-9.8272,0;3.0943,-3.1038,0;5.9673,-8.0966,0;1.5956,-2.2356,0;5.0994,.3574,0;6.3313,-9.4632,0;4.6007,-8.4607,0;3.6006,1.2256,0;4.4635,-10.6925,0;5.8301,-10.3285,0;4.0995,-9.326,0;1.5931,-3.9677,0;5.466,-8.9619,0;0,-.5,0;-1.3001,.2469,0;3.088,-5.6997,0;5.3418,-4.4028,0;3.8375,-7.0043,0;6.0932,-5.7064,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.9859,2.158,0;4.4872,3.0233,0;3.8039,2.8413,0;6.2178,2.0208,0;5.7165,1.1555,0;6.3998,1.3376,0;5.1705,3.2054,0;6.0358,2.7041,0;5.8537,3.3874,0;1.4822,-.4364,0;1.9834,.4289,0;4.0264,-3.7212,0;3.1597,-4.2199,0;1.6642,-1.1197,0;2.5295,-1.6209,0;3.532,.1097,0;2.6667,.6109,0;3.0307,-.7556,0;6.4673,-8.0974,0;1.0956,-2.2349,0;1.8424,-4.401,0;
Duplicates	CHEMBL107314_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107314_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107314_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107314_s0_p0_t0.sdf