CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192323 (2534698)

Formula C₂₅H₂₂F₆N₂O₇S

MW 608.52

InChIKey VQNQTADCZYNNCO-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.85

logP 4.4847

PSA 127.46

MR 131.567

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.64582

PM7_Total_Energy_ev -8777.11509

PM7_Electronic_Energy_ev -71958.06754

PM7_Dipole_Debye 2.16518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 533.06

PM7_COSMO_Volue_cubic_ang 634.03

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -5.407

PM7_Electronigativity_ev 5.407

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 3.8356926003673575

OPENEYE_Name [3,5-bis(trifluoromethyl)phenyl]methyl (2~{S},5~{R},6~{R})-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)OCC(=O)NC2C(=O)N3C2S(=O)(=O)C(C3C(=O)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)COc1ccccc1

InChI 1/C25H22F6N2O7S/c1-23(2)19(22(36)40-11-13-8-14(24(26,27)28)10-15(9-13)25(29,30)31)33-20(35)18(21(33)41(23,37)38)32-17(34)12-39-16-6-4-3-5-7-16/h3-10,18-19,21H,11-12H2,1-2H3,(H,32,34)/f/h32H

InChI_3D 1S/C25H22F6N2O7S/c1-23(2)19(22(36)40-11-13-8-14(24(26,27)28)10-15(9-13)25(29,30)31)33-20(35)18(21(33)41(23,37)38)32-17(34)12-39-16-6-4-3-5-7-16/h3-10,18-19,21H,11-12H2,1-2H3,(H,32,34)/t18-,19+,21-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,22,23,9,10,11,12,15,16,17,13,18,14,19,24,25,35,36,37,38,39,40,27,26,30,28,29,31,32,33,34,41/E:(1,2)(4,5)(6,7)(8,9)(14,15)(24,25)(26,27,28,29,30,31)(37,38)/F:m/E:m/CRV:41.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s6d8;d7s8;d4s5;;;;s13;s14;s16;s17;s19;s19;s9;s15;s10;s11;s13s17s18;s15s16;d13;d14;d15;;;s12s23;s14s22;s24;s24;s24;s25;s25;s25;s18s19d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:-5.0052,-1.7411,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-3.5026,-.8734,0;-5.0051,-.0059,0;.3224,-4.9641,0;-1.2637,-4.2604,0;-1.0801,-5.9857,0;-.2641,-4.1541,0;-.0806,-5.8793,0;-1.6768,-5.1768,0;-4,0,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;.5094,-6.6867,0;-2.6712,-5.2826,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5448,1.2225,0;2.8175,.8088,0;-3.5,.866,0;.5497,-2.3271,0;-.298,-7.2767,0;1.3168,-6.0968,0;1.0994,-7.4942,0;-2.7769,-4.2882,0;-2.5654,-6.277,0;-3.6655,-5.3884,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;.8195,-4.9112,0;-1.5569,-3.8554,0;-1.2816,-6.4433,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates CHEMBL5192323

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192323.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192323.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192323.sdf

Formula	C₂₅H₂₂F₆N₂O₇S
MW	608.52
InChIKey	VQNQTADCZYNNCO-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.85
logP	4.4847
PSA	127.46
MR	131.567
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.64582
PM7_Total_Energy_ev	-8777.11509
PM7_Electronic_Energy_ev	-71958.06754
PM7_Dipole_Debye	2.16518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	533.06
PM7_COSMO_Volue_cubic_ang	634.03
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-5.407
PM7_Electronigativity_ev	5.407
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	3.8356926003673575
OPENEYE_Name	[3,5-bis(trifluoromethyl)phenyl]methyl (2~{S},5~{R},6~{R})-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)OCC(=O)NC2C(=O)N3C2S(=O)(=O)C(C3C(=O)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C([C@@H]2C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)COc1ccccc1
InChI	1/C25H22F6N2O7S/c1-23(2)19(22(36)40-11-13-8-14(24(26,27)28)10-15(9-13)25(29,30)31)33-20(35)18(21(33)41(23,37)38)32-17(34)12-39-16-6-4-3-5-7-16/h3-10,18-19,21H,11-12H2,1-2H3,(H,32,34)/f/h32H
InChI_3D	1S/C25H22F6N2O7S/c1-23(2)19(22(36)40-11-13-8-14(24(26,27)28)10-15(9-13)25(29,30)31)33-20(35)18(21(33)41(23,37)38)32-17(34)12-39-16-6-4-3-5-7-16/h3-10,18-19,21H,11-12H2,1-2H3,(H,32,34)/t18-,19+,21-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,22,23,9,10,11,12,15,16,17,13,18,14,19,24,25,35,36,37,38,39,40,27,26,30,28,29,31,32,33,34,41/E:(1,2)(4,5)(6,7)(8,9)(14,15)(24,25)(26,27,28,29,30,31)(37,38)/F:m/E:m/CRV:41.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s6d8;d7s8;d4s5;;;;s13;s14;s16;s17;s19;s19;s9;s15;s10;s11;s13s17s18;s15s16;d13;d14;d15;;;s12s23;s14s22;s24;s24;s24;s25;s25;s25;s18s19d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:-5.0052,-1.7411,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-3.5026,-.8734,0;-5.0051,-.0059,0;.3224,-4.9641,0;-1.2637,-4.2604,0;-1.0801,-5.9857,0;-.2641,-4.1541,0;-.0806,-5.8793,0;-1.6768,-5.1768,0;-4,0,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;.5094,-6.6867,0;-2.6712,-5.2826,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5448,1.2225,0;2.8175,.8088,0;-3.5,.866,0;.5497,-2.3271,0;-.298,-7.2767,0;1.3168,-6.0968,0;1.0994,-7.4942,0;-2.7769,-4.2882,0;-2.5654,-6.277,0;-3.6655,-5.3884,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;.8195,-4.9112,0;-1.5569,-3.8554,0;-1.2816,-6.4433,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	CHEMBL5192323
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192323.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192323.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192323.sdf