CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189758 (2531874)

Formula C₄₂H₅₁FN₆O₇S₂

MW 835.02

InChIKey WSJWXCVIWJYEQB-DEXRDLGDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.14

logP 6.3222

PSA 211.93

MR 228.318

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.98381

PM7_Total_Energy_ev -9849.23102

PM7_Electronic_Energy_ev -124547.62351

PM7_Dipole_Debye 3.08057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.17

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 717.28

PM7_COSMO_Volue_cubic_ang 1010.85

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.17

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 2.8986060816439876

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)-2-[3-[4-(2-morpholinothiazol-4-yl)phenoxy]propoxy]phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(c(cc1c2c(ncs2)C)OCCCOc3ccc(cc3)c4csc(n4)N5CCOCC5)CNC(=O)C6CC(CN6C(=O)C(C(C)(C)C)NC(=O)C7(CC7)F)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)C(=O)NCc1ccc(cc1OCCCOc1ccc(cc1)c1csc(n1)N1CCOCC1)c1scnc1C

InChI 1/C42H51FN6O7S2/c1-26-35(58-25-45-26)28-6-7-29(22-44-37(51)33-21-30(50)23-49(33)38(52)36(41(2,3)4)47-39(53)42(43)12-13-42)34(20-28)56-17-5-16-55-31-10-8-27(9-11-31)32-24-57-40(46-32)48-14-18-54-19-15-48/h6-11,20,24-25,30,33,36,50H,5,12-19,21-23H2,1-4H3,(H,44,51)(H,47,53)/f/h44,47H

InChI_3D 1S/C42H51FN6O7S2/c1-26-35(58-25-45-26)28-6-7-29(22-44-37(51)33-21-30(50)23-49(33)38(52)36(41(2,3)4)47-39(53)42(43)12-13-42)34(20-28)56-17-5-16-55-31-10-8-27(9-11-31)32-24-57-40(46-32)48-14-18-54-19-15-48/h6-11,20,24-25,30,33,36,50H,5,12-19,21-23H2,1-4H3,(H,44,51)(H,47,53)/t30-,33+,36-/m1/s1

AuxInfo 1/1/N:33,34,35,36,38,1,4,2,3,5,6,22,23,25,26,39,40,28,29,7,24,37,27,8,9,17,10,11,12,31,13,15,30,14,16,41,19,21,20,18,42,32,56,47,43,44,48,45,46,53,49,51,50,52,54,55,57,58/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;s4;s5d6;s7d12;d8s10;s11;d16;;;;;;s22;;;;;s25;s26;s19s24;s24s27;s20s22s23;s17;;;;s12;;s38;s38;s21;s34s35s36s41;d9s17;s15d18;s18s25s26;s21s27s30;s19s37;s20s41;d19;d20;d21;s28s29;s31;s13s39;s14s40;s32;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s47;s48;s53;/rC:5.0546,-11.9188,0;1.5475,-4.7612,0;2.9511,-3.7414,0;5.8654,-11.3333,0;2.1383,-5.5745,0;3.542,-4.5546,0;4.0348,-10.515,0;.3691,-3.0385,0;1.7923,-12.6069,0;1.9569,-3.8488,0;4.1399,-11.5147,0;5.7603,-10.3336,0;3.1386,-5.4753,0;4.8445,-9.9194,0;1.3691,-3.0398,0;3.3317,-12.1036,0;3.3362,-13.1037,0;.8675,-1.4975,0;8.2942,-9.5723,0;9.2713,-5.6202,0;10.1744,-6.8253,0;7.7523,-5.4061,0;7.7179,-4.4067,0;10.2086,-9.4163,0;;1.735,0,0;11.2982,-8.2148,0;0,1.0052,0;1.735,1.0052,0;9.713,-8.5478,0;11.1887,-9.2103,0;8.6028,-4.8765,0;4.1471,-13.6889,0;12.4055,-4.8198,0;12.3303,-6.232,0;10.9933,-4.7446,0;6.5711,-9.7482,0;2.9129,-8.1114,0;3.3196,-7.1978,0;3.8264,-8.5181,0;10.9181,-6.1568,0;11.6618,-5.4883,0;2.3844,-13.4149,0;1.6773,-2.087,0;.8675,-.4975,0;10.3815,-7.8037,0;7.3818,-9.1628,0;10.2496,-5.4131,0;8.3957,-10.5671,0;8.9615,-6.571,0;9.2236,-6.5155,0;.8675,1.5129,0;12.9387,-9.2173,0;3.7263,-6.2843,0;4.74,-8.9249,0;9.2185,-4.0886,0;.0555,-2.0887,0;2.3809,-11.793,0;5.1069,-12.416,0;1.0501,-4.8128,0;3.1538,-3.2844,0;6.3219,-11.5373,0;1.9336,-6.0306,0;4.0391,-4.5009,0;3.5775,-10.313,0;.0759,-3.4435,0;1.2923,-12.6085,0;7.2631,-5.5097,0;7.9391,-5.87,0;7.8722,-3.9312,0;7.2227,-4.3371,0;10.3616,-9.8923,0;9.751,-9.6178,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;11.4543,-7.7398,0;11.7868,-8.3207,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;9.3787,-8.1759,0;11.2394,-9.7078,0;3.8545,-14.0943,0;4.4397,-13.2834,0;4.5525,-13.9815,0;12.0713,-4.4479,0;12.7398,-5.1916,0;12.7774,-4.4855,0;12.7022,-5.8977,0;11.9585,-6.5662,0;12.6646,-6.6038,0;10.6214,-5.0789,0;11.3651,-4.4103,0;10.659,-4.3728,0;6.8638,-10.1536,0;6.2784,-9.3429,0;2.7095,-8.5682,0;2.4561,-7.908,0;3.7764,-7.4012,0;2.8628,-6.9945,0;3.6231,-8.9749,0;4.0298,-8.0614,0;11.2524,-6.5287,0;7.331,-8.6654,0;10.4045,-4.9377,0;13.187,-9.6513,0;

Duplicates CHEMBL5189758

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189758.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189758.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189758.sdf

Formula	C₄₂H₅₁FN₆O₇S₂
MW	835.02
InChIKey	WSJWXCVIWJYEQB-DEXRDLGDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.14
logP	6.3222
PSA	211.93
MR	228.318
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.98381
PM7_Total_Energy_ev	-9849.23102
PM7_Electronic_Energy_ev	-124547.62351
PM7_Dipole_Debye	3.08057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.17
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	717.28
PM7_COSMO_Volue_cubic_ang	1010.85
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.17
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	2.8986060816439876
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)-2-[3-[4-(2-morpholinothiazol-4-yl)phenoxy]propoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(c(cc1c2c(ncs2)C)OCCCOc3ccc(cc3)c4csc(n4)N5CCOCC5)CNC(=O)C6CC(CN6C(=O)C(C(C)(C)C)NC(=O)C7(CC7)F)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)C(=O)NCc1ccc(cc1OCCCOc1ccc(cc1)c1csc(n1)N1CCOCC1)c1scnc1C
InChI	1/C42H51FN6O7S2/c1-26-35(58-25-45-26)28-6-7-29(22-44-37(51)33-21-30(50)23-49(33)38(52)36(41(2,3)4)47-39(53)42(43)12-13-42)34(20-28)56-17-5-16-55-31-10-8-27(9-11-31)32-24-57-40(46-32)48-14-18-54-19-15-48/h6-11,20,24-25,30,33,36,50H,5,12-19,21-23H2,1-4H3,(H,44,51)(H,47,53)/f/h44,47H
InChI_3D	1S/C42H51FN6O7S2/c1-26-35(58-25-45-26)28-6-7-29(22-44-37(51)33-21-30(50)23-49(33)38(52)36(41(2,3)4)47-39(53)42(43)12-13-42)34(20-28)56-17-5-16-55-31-10-8-27(9-11-31)32-24-57-40(46-32)48-14-18-54-19-15-48/h6-11,20,24-25,30,33,36,50H,5,12-19,21-23H2,1-4H3,(H,44,51)(H,47,53)/t30-,33+,36-/m1/s1
AuxInfo	1/1/N:33,34,35,36,38,1,4,2,3,5,6,22,23,25,26,39,40,28,29,7,24,37,27,8,9,17,10,11,12,31,13,15,30,14,16,41,19,21,20,18,42,32,56,47,43,44,48,45,46,53,49,51,50,52,54,55,57,58/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;s4;s5d6;s7d12;d8s10;s11;d16;;;;;;s22;;;;;s25;s26;s19s24;s24s27;s20s22s23;s17;;;;s12;;s38;s38;s21;s34s35s36s41;d9s17;s15d18;s18s25s26;s21s27s30;s19s37;s20s41;d19;d20;d21;s28s29;s31;s13s39;s14s40;s32;s8s18;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s47;s48;s53;/rC:5.0546,-11.9188,0;1.5475,-4.7612,0;2.9511,-3.7414,0;5.8654,-11.3333,0;2.1383,-5.5745,0;3.542,-4.5546,0;4.0348,-10.515,0;.3691,-3.0385,0;1.7923,-12.6069,0;1.9569,-3.8488,0;4.1399,-11.5147,0;5.7603,-10.3336,0;3.1386,-5.4753,0;4.8445,-9.9194,0;1.3691,-3.0398,0;3.3317,-12.1036,0;3.3362,-13.1037,0;.8675,-1.4975,0;8.2942,-9.5723,0;9.2713,-5.6202,0;10.1744,-6.8253,0;7.7523,-5.4061,0;7.7179,-4.4067,0;10.2086,-9.4163,0;;1.735,0,0;11.2982,-8.2148,0;0,1.0052,0;1.735,1.0052,0;9.713,-8.5478,0;11.1887,-9.2103,0;8.6028,-4.8765,0;4.1471,-13.6889,0;12.4055,-4.8198,0;12.3303,-6.232,0;10.9933,-4.7446,0;6.5711,-9.7482,0;2.9129,-8.1114,0;3.3196,-7.1978,0;3.8264,-8.5181,0;10.9181,-6.1568,0;11.6618,-5.4883,0;2.3844,-13.4149,0;1.6773,-2.087,0;.8675,-.4975,0;10.3815,-7.8037,0;7.3818,-9.1628,0;10.2496,-5.4131,0;8.3957,-10.5671,0;8.9615,-6.571,0;9.2236,-6.5155,0;.8675,1.5129,0;12.9387,-9.2173,0;3.7263,-6.2843,0;4.74,-8.9249,0;9.2185,-4.0886,0;.0555,-2.0887,0;2.3809,-11.793,0;5.1069,-12.416,0;1.0501,-4.8128,0;3.1538,-3.2844,0;6.3219,-11.5373,0;1.9336,-6.0306,0;4.0391,-4.5009,0;3.5775,-10.313,0;.0759,-3.4435,0;1.2923,-12.6085,0;7.2631,-5.5097,0;7.9391,-5.87,0;7.8722,-3.9312,0;7.2227,-4.3371,0;10.3616,-9.8923,0;9.751,-9.6178,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;11.4543,-7.7398,0;11.7868,-8.3207,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;9.3787,-8.1759,0;11.2394,-9.7078,0;3.8545,-14.0943,0;4.4397,-13.2834,0;4.5525,-13.9815,0;12.0713,-4.4479,0;12.7398,-5.1916,0;12.7774,-4.4855,0;12.7022,-5.8977,0;11.9585,-6.5662,0;12.6646,-6.6038,0;10.6214,-5.0789,0;11.3651,-4.4103,0;10.659,-4.3728,0;6.8638,-10.1536,0;6.2784,-9.3429,0;2.7095,-8.5682,0;2.4561,-7.908,0;3.7764,-7.4012,0;2.8628,-6.9945,0;3.6231,-8.9749,0;4.0298,-8.0614,0;11.2524,-6.5287,0;7.331,-8.6654,0;10.4045,-4.9377,0;13.187,-9.6513,0;
Duplicates	CHEMBL5189758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189758.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189758.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189758.sdf