CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189020_p0 (2531051)

Formula C₂₆H₃₃F₃N₄O₅S

MW 570.63

InChIKey TVQUUENNCUMOHG-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.2

logP 5.0912

PSA 116.43

MR 145.891

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.53498

PM7_Total_Energy_ev -7435.09441

PM7_Electronic_Energy_ev -74913.88124

PM7_Dipole_Debye 3.62929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 457.98

PM7_COSMO_Volue_cubic_ang 680.92

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.602135559472516

OPENEYE_Name ~{tert}-butyl 4-[2-oxo-2-[[3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methylamino]ethyl]piperazine-1-carboxylate

SMILES c1cc(cc(c1)CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)CNC(=O)CN3CCN(CC3)C(=O)OC(C)(C)C

Canonical_SMILES O=C(CN1CCN(CC1)C(=O)OC(C)(C)C)NCc1cccc(c1)CNS(=O)(=O)c1ccc(cc1)C(F)(F)F

InChI 1/C26H33F3N4O5S/c1-25(2,3)38-24(35)33-13-11-32(12-14-33)18-23(34)30-16-19-5-4-6-20(15-19)17-31-39(36,37)22-9-7-21(8-10-22)26(27,28)29/h4-10,15,31H,11-14,16-18H2,1-3H3,(H,30,34)/f/h30H

InChI_3D 1S/C26H33F3N4O5S/c1-25(2,3)38-24(35)33-13-11-32(12-14-33)18-23(34)30-16-19-5-4-6-20(15-19)17-31-39(36,37)22-9-7-21(8-10-22)26(27,28)29/h4-10,15,31H,11-14,16-18H2,1-3H3,(H,30,34)

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,17,18,15,16,8,22,23,24,10,11,9,12,13,14,26,25,36,37,38,29,30,28,27,31,32,33,34,35,39/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(27,28,29)(36,37)/F:m/E:m/CRV:39.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;;;;;s15;s16;;;;s10;s11;s13;s9;s19s20s21;s14s15s16;s17s18s24;s13s22;s23;d13;d14;;;s14s26;s25;s25;s25;s12s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;/rC:-.8683,7.5139,0;-.864,6.5139,0;.0015,8.0178,0;3.4686,12.0383,0;1.7336,12.0357,0;3.4701,11.0331,0;1.7351,11.0305,0;.8712,6.5165,0;2.6004,12.5345,0;.0014,6.0126,0;.8756,7.5216,0;2.6033,10.5241,0;.8674,3.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;.0014,5.0126,0;1.7409,8.0229,0;.8674,2.5126,0;2.599,13.5345,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;2.6062,8.5241,0;1.7334,4.0126,0;.0014,-1.9976,0;3.6048,9.5256,0;1.6048,9.5227,0;1.7334,-1.9976,0;1.599,13.5331,0;3.599,13.536,0;2.5975,14.5345,0;2.6048,9.5241,0;-1.302,7.7626,0;-1.2966,6.2632,0;-.0007,8.5178,0;3.9009,12.2895,0;1.3006,12.2857,0;3.9042,10.785,0;1.3017,10.7812,0;1.3038,6.2658,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;.5014,5.0126,0;-.4986,5.0126,0;1.4903,8.4555,0;1.9916,7.5902,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;3.0396,8.2747,0;

Duplicates CHEMBL5189020_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p0.sdf

Formula	C₂₆H₃₃F₃N₄O₅S
MW	570.63
InChIKey	TVQUUENNCUMOHG-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.2
logP	5.0912
PSA	116.43
MR	145.891
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.53498
PM7_Total_Energy_ev	-7435.09441
PM7_Electronic_Energy_ev	-74913.88124
PM7_Dipole_Debye	3.62929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	457.98
PM7_COSMO_Volue_cubic_ang	680.92
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.602135559472516
OPENEYE_Name	~{tert}-butyl 4-[2-oxo-2-[[3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methylamino]ethyl]piperazine-1-carboxylate
SMILES	c1cc(cc(c1)CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)CNC(=O)CN3CCN(CC3)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(CN1CCN(CC1)C(=O)OC(C)(C)C)NCc1cccc(c1)CNS(=O)(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C26H33F3N4O5S/c1-25(2,3)38-24(35)33-13-11-32(12-14-33)18-23(34)30-16-19-5-4-6-20(15-19)17-31-39(36,37)22-9-7-21(8-10-22)26(27,28)29/h4-10,15,31H,11-14,16-18H2,1-3H3,(H,30,34)/f/h30H
InChI_3D	1S/C26H33F3N4O5S/c1-25(2,3)38-24(35)33-13-11-32(12-14-33)18-23(34)30-16-19-5-4-6-20(15-19)17-31-39(36,37)22-9-7-21(8-10-22)26(27,28)29/h4-10,15,31H,11-14,16-18H2,1-3H3,(H,30,34)
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,17,18,15,16,8,22,23,24,10,11,9,12,13,14,26,25,36,37,38,29,30,28,27,31,32,33,34,35,39/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(27,28,29)(36,37)/F:m/E:m/CRV:39.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;;;;;s15;s16;;;;s10;s11;s13;s9;s19s20s21;s14s15s16;s17s18s24;s13s22;s23;d13;d14;;;s14s26;s25;s25;s25;s12s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;/rC:-.8683,7.5139,0;-.864,6.5139,0;.0015,8.0178,0;3.4686,12.0383,0;1.7336,12.0357,0;3.4701,11.0331,0;1.7351,11.0305,0;.8712,6.5165,0;2.6004,12.5345,0;.0014,6.0126,0;.8756,7.5216,0;2.6033,10.5241,0;.8674,3.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;.0014,5.0126,0;1.7409,8.0229,0;.8674,2.5126,0;2.599,13.5345,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;2.6062,8.5241,0;1.7334,4.0126,0;.0014,-1.9976,0;3.6048,9.5256,0;1.6048,9.5227,0;1.7334,-1.9976,0;1.599,13.5331,0;3.599,13.536,0;2.5975,14.5345,0;2.6048,9.5241,0;-1.302,7.7626,0;-1.2966,6.2632,0;-.0007,8.5178,0;3.9009,12.2895,0;1.3006,12.2857,0;3.9042,10.785,0;1.3017,10.7812,0;1.3038,6.2658,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;.5014,5.0126,0;-.4986,5.0126,0;1.4903,8.4555,0;1.9916,7.5902,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;3.0396,8.2747,0;
Duplicates	CHEMBL5189020_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p0.sdf