CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196514_t0 (2539314)

Formula C₄₆H₅₆FN₇O₉S

MW 902.05

InChIKey GTDUQLRYMOBIGB-SDTNOMRYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 125

Rotat_Bonds 25

Unbranched_Chain 11

Chiral_Centers 3

ONatoms 16

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 2.97

logP 5.5325

PSA 241.55

MR 246.327

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.68501

PM7_Total_Energy_ev -11009.92849

PM7_Electronic_Energy_ev -158167.54857

PM7_Dipole_Debye 4.20268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 665.38

PM7_COSMO_Volue_cubic_ang 1106.31

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.0415926568758342

OPENEYE_Name 5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-~{N}-[2-[2-[2-[2-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethoxy]ethoxy]ethoxy]ethyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)c4c(c([nH]c4C)C=C5c6cc(ccc6NC5=O)F)C)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(F)cc2)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C46H56FN7O9S/c1-26-36(21-34-33-19-31(47)11-12-35(33)52-42(34)57)51-27(2)39(26)44(59)48-13-14-61-15-16-62-17-18-63-24-38(56)53-41(46(4,5)6)45(60)54-23-32(55)20-37(54)43(58)49-22-29-7-9-30(10-8-29)40-28(3)50-25-64-40/h7-12,19,21,25,32,37,41,51,55H,13-18,20,22-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/f/h48-49,52-53H

InChI_3D 1S/C46H56FN7O9S/c1-26-36(21-34-33-19-31(47)11-12-35(33)52-42(34)57)51-27(2)39(26)44(59)48-13-14-61-15-16-62-17-18-63-24-38(56)53-41(46(4,5)6)45(60)54-23-32(55)20-37(54)43(58)49-22-29-7-9-30(10-8-29)40-28(3)50-25-64-40/h7-12,19,21,25,32,37,41,51,55H,13-18,20,22-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/b34-21-/t32-,37+,41-/m1/s1

AuxInfo 1/1/N:31,33,32,34,35,36,3,4,1,2,6,5,39,40,43,44,42,41,7,27,22,37,28,38,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,45,21,24,23,25,46,63,51,52,47,48,49,53,50,59,58,54,56,55,57,61,62,60,64/E:(4,5,6)(7,8)(9,10)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;s11;s5d10;s6d7;s9;d13;d16;d11;s10;s20;s17w20;s11;;;;;;s24s27;s27s28;s13;s18;s19;;;;s12;s26;;s39;;s41;;s43;s25;s34s35s36s45;d8s18;s17s19;s14s21;s25s28s29;s23s39;s24s37;s26s45;d21;d23;d24;d25;d26;s30;s38s41;s40s43;s42s44;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;s51;s52;s53;s59;/rC:-6.0521,-17.8057,0;-5.6879,-16.1093,0;-5.0693,-18.0167,0;-4.7051,-16.3204,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-8.7353,-15.8309,0;-6.3564,-16.8531,0;1.736,-.0012,0;1.1723,-4.0458,0;-4.3908,-17.2751,0;2.0389,-3.5439,0;1.736,1.0058,0;;-7.3341,-16.6431,0;1.8317,-2.564,0;-8.0766,-17.313,0;.43,-3.3758,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.0678,-5.0404,0;-2.1284,-18.6467,0;.4375,-18.0457,0;.7275,-16.5679,0;-1.4635,-19.8064,0;.1584,-19.8107,0;-1.1506,-18.8567,0;-.6542,-20.3963,0;2.9525,-3.9505,0;-7.9725,-18.3075,0;-.5477,-3.5855,0;3.4211,-18.3592,0;2.3221,-19.2492,0;2.531,-17.2601,0;-3.4131,-17.4851,0;.832,-15.5734,0;1.7723,-6.6226,0;1.6679,-7.6172,0;1.0409,-13.5843,0;1.1454,-12.5898,0;1.4589,-9.6062,0;1.3544,-10.6008,0;1.432,-18.1502,0;2.4265,-18.2547,0;-8.943,-16.8108,0;.8325,-2.46,0;2.6938,1.3169,0;-.1503,-18.8547,0;1.8768,-5.6281,0;-2.4354,-17.695,0;1.5365,-17.1557,0;4.2858,.5024,0;.1543,-5.4471,0;-2.799,-19.3885,0;.0307,-17.1322,0;-.1861,-16.9747,0;.5128,-21.7004,0;.9364,-14.5789,0;1.5634,-8.6117,0;1.2499,-11.5953,0;-.8653,-.5013,0;-7.7363,-15.7273,0;-6.388,-18.1761,0;-5.8421,-15.6337,0;-4.9172,-18.493,0;-4.3708,-15.9485,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-9.0698,-15.4592,0;3.4918,-1.3676,0;-1.7146,-20.2388,0;-1.9197,-19.6016,0;.6157,-19.6085,0;.407,-20.2446,0;-1.0983,-18.3594,0;-.9896,-20.7671,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-8.4698,-18.3596,0;-7.4752,-18.2554,0;-7.9204,-18.8048,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;3.4733,-17.8619,0;3.3688,-18.8564,0;3.9183,-18.4114,0;2.8193,-19.3014,0;1.8248,-19.197,0;2.2698,-19.7465,0;2.0338,-17.2079,0;3.0283,-17.3124,0;2.5833,-16.7629,0;-3.5181,-17.9739,0;-3.3081,-16.9962,0;.3347,-15.5211,0;1.3292,-15.6256,0;1.2751,-6.5704,0;2.2696,-6.6749,0;2.1651,-7.6694,0;1.1706,-7.5649,0;1.5382,-13.6366,0;.5437,-13.5321,0;.6482,-12.5376,0;1.6427,-12.642,0;.9616,-9.554,0;1.9561,-9.6585,0;1.8517,-10.653,0;.8571,-10.5485,0;1.3798,-18.6474,0;.5813,-2.0277,0;2.8483,1.7924,0;2.3336,-5.4247,0;-2.1,-17.3242,0;1.9933,-16.9523,0;.3568,-22.1755,0;

Duplicates CHEMBL5196514_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t0.sdf

Formula	C₄₆H₅₆FN₇O₉S
MW	902.05
InChIKey	GTDUQLRYMOBIGB-SDTNOMRYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	125
Rotat_Bonds	25
Unbranched_Chain	11
Chiral_Centers	3
ONatoms	16
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	2.97
logP	5.5325
PSA	241.55
MR	246.327
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.68501
PM7_Total_Energy_ev	-11009.92849
PM7_Electronic_Energy_ev	-158167.54857
PM7_Dipole_Debye	4.20268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	665.38
PM7_COSMO_Volue_cubic_ang	1106.31
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.0415926568758342
OPENEYE_Name	5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-~{N}-[2-[2-[2-[2-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethoxy]ethoxy]ethoxy]ethyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)c4c(c([nH]c4C)C=C5c6cc(ccc6NC5=O)F)C)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(F)cc2)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C46H56FN7O9S/c1-26-36(21-34-33-19-31(47)11-12-35(33)52-42(34)57)51-27(2)39(26)44(59)48-13-14-61-15-16-62-17-18-63-24-38(56)53-41(46(4,5)6)45(60)54-23-32(55)20-37(54)43(58)49-22-29-7-9-30(10-8-29)40-28(3)50-25-64-40/h7-12,19,21,25,32,37,41,51,55H,13-18,20,22-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/f/h48-49,52-53H
InChI_3D	1S/C46H56FN7O9S/c1-26-36(21-34-33-19-31(47)11-12-35(33)52-42(34)57)51-27(2)39(26)44(59)48-13-14-61-15-16-62-17-18-63-24-38(56)53-41(46(4,5)6)45(60)54-23-32(55)20-37(54)43(58)49-22-29-7-9-30(10-8-29)40-28(3)50-25-64-40/h7-12,19,21,25,32,37,41,51,55H,13-18,20,22-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/b34-21-/t32-,37+,41-/m1/s1
AuxInfo	1/1/N:31,33,32,34,35,36,3,4,1,2,6,5,39,40,43,44,42,41,7,27,22,37,28,38,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,45,21,24,23,25,46,63,51,52,47,48,49,53,50,59,58,54,56,55,57,61,62,60,64/E:(4,5,6)(7,8)(9,10)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;s11;s5d10;s6d7;s9;d13;d16;d11;s10;s20;s17w20;s11;;;;;;s24s27;s27s28;s13;s18;s19;;;;s12;s26;;s39;;s41;;s43;s25;s34s35s36s45;d8s18;s17s19;s14s21;s25s28s29;s23s39;s24s37;s26s45;d21;d23;d24;d25;d26;s30;s38s41;s40s43;s42s44;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;s51;s52;s53;s59;/rC:-6.0521,-17.8057,0;-5.6879,-16.1093,0;-5.0693,-18.0167,0;-4.7051,-16.3204,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-8.7353,-15.8309,0;-6.3564,-16.8531,0;1.736,-.0012,0;1.1723,-4.0458,0;-4.3908,-17.2751,0;2.0389,-3.5439,0;1.736,1.0058,0;;-7.3341,-16.6431,0;1.8317,-2.564,0;-8.0766,-17.313,0;.43,-3.3758,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.0678,-5.0404,0;-2.1284,-18.6467,0;.4375,-18.0457,0;.7275,-16.5679,0;-1.4635,-19.8064,0;.1584,-19.8107,0;-1.1506,-18.8567,0;-.6542,-20.3963,0;2.9525,-3.9505,0;-7.9725,-18.3075,0;-.5477,-3.5855,0;3.4211,-18.3592,0;2.3221,-19.2492,0;2.531,-17.2601,0;-3.4131,-17.4851,0;.832,-15.5734,0;1.7723,-6.6226,0;1.6679,-7.6172,0;1.0409,-13.5843,0;1.1454,-12.5898,0;1.4589,-9.6062,0;1.3544,-10.6008,0;1.432,-18.1502,0;2.4265,-18.2547,0;-8.943,-16.8108,0;.8325,-2.46,0;2.6938,1.3169,0;-.1503,-18.8547,0;1.8768,-5.6281,0;-2.4354,-17.695,0;1.5365,-17.1557,0;4.2858,.5024,0;.1543,-5.4471,0;-2.799,-19.3885,0;.0307,-17.1322,0;-.1861,-16.9747,0;.5128,-21.7004,0;.9364,-14.5789,0;1.5634,-8.6117,0;1.2499,-11.5953,0;-.8653,-.5013,0;-7.7363,-15.7273,0;-6.388,-18.1761,0;-5.8421,-15.6337,0;-4.9172,-18.493,0;-4.3708,-15.9485,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-9.0698,-15.4592,0;3.4918,-1.3676,0;-1.7146,-20.2388,0;-1.9197,-19.6016,0;.6157,-19.6085,0;.407,-20.2446,0;-1.0983,-18.3594,0;-.9896,-20.7671,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-8.4698,-18.3596,0;-7.4752,-18.2554,0;-7.9204,-18.8048,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;3.4733,-17.8619,0;3.3688,-18.8564,0;3.9183,-18.4114,0;2.8193,-19.3014,0;1.8248,-19.197,0;2.2698,-19.7465,0;2.0338,-17.2079,0;3.0283,-17.3124,0;2.5833,-16.7629,0;-3.5181,-17.9739,0;-3.3081,-16.9962,0;.3347,-15.5211,0;1.3292,-15.6256,0;1.2751,-6.5704,0;2.2696,-6.6749,0;2.1651,-7.6694,0;1.1706,-7.5649,0;1.5382,-13.6366,0;.5437,-13.5321,0;.6482,-12.5376,0;1.6427,-12.642,0;.9616,-9.554,0;1.9561,-9.6585,0;1.8517,-10.653,0;.8571,-10.5485,0;1.3798,-18.6474,0;.5813,-2.0277,0;2.8483,1.7924,0;2.3336,-5.4247,0;-2.1,-17.3242,0;1.9933,-16.9523,0;.3568,-22.1755,0;
Duplicates	CHEMBL5196514_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196514_t0.sdf