CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185090_m1_p7 (2526847)

Formula C₂₃H₂₅F₃NO₅S

MW 484.51

InChIKey QWFRSUWECFXQFU-QJVZDMLWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 5.2102

PSA 82.49

MR 121.612

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.37448

PM7_Total_Energy_ev -6391.24745

PM7_Electronic_Energy_ev -51132.26816

PM7_Dipole_Debye 32.94739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.892

PM7_LUMO_Energy_ev -4.501

PM7_COSMO_Area_square_ang 451.76

PM7_COSMO_Volue_cubic_ang 535.9

PM7_Electron_Affinity_ev 4.501

PM7_Ionization_Energy_ev 11.892

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -8.1965

PM7_Electronigativity_ev 8.1965

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 9.08978653091598

OPENEYE_Name 1-[4-[(~{E})-3,3,3-trifluoro-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]sulfonyl-prop-1-enyl]phenyl]ethanone

SMILES c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)OCC[NH+]3CCOCC3)C(=O)C

Canonical_SMILES CC(=O)c1ccc(cc1)/C(=CC(F)(F)F)/S(=O)(=O)c1ccc(cc1)OCC[NH+]1CCOCC1

InChI 1/C23H24F3NO5S/c1-17(28)18-2-4-19(5-3-18)22(16-23(24,25)26)33(29,30)21-8-6-20(7-9-21)32-15-12-27-10-13-31-14-11-27/h2-9,16H,10-15H2,1H3/p+1/fC23H25F3NO5S/h27H/q+1

InChI_3D 1S/C23H24F3NO5S/c1-17(28)18-2-4-19(5-3-18)22(16-23(24,25)26)33(29,30)21-8-6-20(7-9-21)32-15-12-27-10-13-31-14-11-27/h2-9,16H,10-15H2,1H3/p+1/b22-16+

AuxInfo 1/1/N:20,3,4,1,2,5,6,7,8,16,17,21,18,19,22,13,15,10,9,11,12,14,23,30,31,32,24,25,26,27,28,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(24,25,26)(29,30)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;;;s16;s17;s15;;s21;s13;s16s17s21;d15;;;s18s19;s11s22;s23;s23;s23;s12s14d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:-1.0638,-8.3173,0;-.7642,-10.0262,0;-2.0539,-8.4909,0;-1.7542,-10.1998,0;3.3193,-5.7812,0;1.6895,-5.1862,0;2.9746,-6.7254,0;1.3448,-6.1305,0;-.4239,-9.0858,0;-2.4041,-9.433,0;2.675,-5.0164,0;1.9856,-6.9049,0;1.9418,-9.5503,0;1.2998,-8.7836,0;-3.3891,-9.6057,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.0312,-8.839,0;1.9911,-1.8392,0;2.6331,-2.6058,0;2.9268,-9.3776,0;.8675,-.4975,0;-3.732,-10.5451,0;2.5821,-8.1872,0;.7033,-7.5013,0;.8675,1.5129,0;3.2752,-3.3725,0;2.7541,-8.3926,0;3.0995,-10.3625,0;3.9118,-9.2049,0;1.6427,-7.8442,0;-.8916,-7.8478,0;-.4426,-10.4091,0;-2.3738,-8.1066,0;-1.9243,-10.67,0;3.8117,-5.6941,0;1.3691,-4.8024,0;3.2968,-7.1078,0;.8521,-6.2154,0;1.7704,-10.0199,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.6478,-8.518,0;-4.4145,-9.1601,0;-4.3522,-8.4557,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;

Duplicates CHEMBL5185090_m1_p7;CHEMBL5221954_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p7.sdf

Formula	C₂₃H₂₅F₃NO₅S
MW	484.51
InChIKey	QWFRSUWECFXQFU-QJVZDMLWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	5.2102
PSA	82.49
MR	121.612
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.37448
PM7_Total_Energy_ev	-6391.24745
PM7_Electronic_Energy_ev	-51132.26816
PM7_Dipole_Debye	32.94739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.892
PM7_LUMO_Energy_ev	-4.501
PM7_COSMO_Area_square_ang	451.76
PM7_COSMO_Volue_cubic_ang	535.9
PM7_Electron_Affinity_ev	4.501
PM7_Ionization_Energy_ev	11.892
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-8.1965
PM7_Electronigativity_ev	8.1965
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	9.08978653091598
OPENEYE_Name	1-[4-[(~{E})-3,3,3-trifluoro-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]sulfonyl-prop-1-enyl]phenyl]ethanone
SMILES	c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)OCC[NH+]3CCOCC3)C(=O)C
Canonical_SMILES	CC(=O)c1ccc(cc1)/C(=CC(F)(F)F)/S(=O)(=O)c1ccc(cc1)OCC[NH+]1CCOCC1
InChI	1/C23H24F3NO5S/c1-17(28)18-2-4-19(5-3-18)22(16-23(24,25)26)33(29,30)21-8-6-20(7-9-21)32-15-12-27-10-13-31-14-11-27/h2-9,16H,10-15H2,1H3/p+1/fC23H25F3NO5S/h27H/q+1
InChI_3D	1S/C23H24F3NO5S/c1-17(28)18-2-4-19(5-3-18)22(16-23(24,25)26)33(29,30)21-8-6-20(7-9-21)32-15-12-27-10-13-31-14-11-27/h2-9,16H,10-15H2,1H3/p+1/b22-16+
AuxInfo	1/1/N:20,3,4,1,2,5,6,7,8,16,17,21,18,19,22,13,15,10,9,11,12,14,23,30,31,32,24,25,26,27,28,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(24,25,26)(29,30)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;;;s16;s17;s15;;s21;s13;s16s17s21;d15;;;s18s19;s11s22;s23;s23;s23;s12s14d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:-1.0638,-8.3173,0;-.7642,-10.0262,0;-2.0539,-8.4909,0;-1.7542,-10.1998,0;3.3193,-5.7812,0;1.6895,-5.1862,0;2.9746,-6.7254,0;1.3448,-6.1305,0;-.4239,-9.0858,0;-2.4041,-9.433,0;2.675,-5.0164,0;1.9856,-6.9049,0;1.9418,-9.5503,0;1.2998,-8.7836,0;-3.3891,-9.6057,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.0312,-8.839,0;1.9911,-1.8392,0;2.6331,-2.6058,0;2.9268,-9.3776,0;.8675,-.4975,0;-3.732,-10.5451,0;2.5821,-8.1872,0;.7033,-7.5013,0;.8675,1.5129,0;3.2752,-3.3725,0;2.7541,-8.3926,0;3.0995,-10.3625,0;3.9118,-9.2049,0;1.6427,-7.8442,0;-.8916,-7.8478,0;-.4426,-10.4091,0;-2.3738,-8.1066,0;-1.9243,-10.67,0;3.8117,-5.6941,0;1.3691,-4.8024,0;3.2968,-7.1078,0;.8521,-6.2154,0;1.7704,-10.0199,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.6478,-8.518,0;-4.4145,-9.1601,0;-4.3522,-8.4557,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;
Duplicates	CHEMBL5185090_m1_p7;CHEMBL5221954_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185090_m1_p7.sdf