CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197379 (2540248)

Formula C₄₁H₄₉FN₆O₇S₂

MW 820.99

InChIKey KFEHXXCQGRWSHV-VILRJTNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 19

Unbranched_Chain 4

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 3.87

logP 5.9321

PSA 211.93

MR 223.511

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.43077

PM7_Total_Energy_ev -9699.27185

PM7_Electronic_Energy_ev -121885.23248

PM7_Dipole_Debye 3.63541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 684.32

PM7_COSMO_Volue_cubic_ang 975.33

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 2.9767416383219953

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-[2-[4-(2-morpholinothiazol-4-yl)phenoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(c(cc1c2c(ncs2)C)OCCOc3ccc(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(cc1OCCOc1ccc(cc1)c1csc(n1)N1CCOCC1)c1scnc1C

InChI 1/C41H49FN6O7S2/c1-25-34(57-24-44-25)27-5-6-28(21-43-36(50)32-20-29(49)22-48(32)37(51)35(40(2,3)4)46-38(52)41(42)11-12-41)33(19-27)55-18-17-54-30-9-7-26(8-10-30)31-23-56-39(45-31)47-13-15-53-16-14-47/h5-10,19,23-24,29,32,35,49H,11-18,20-22H2,1-4H3,(H,43,50)(H,46,52)/f/h43,46H

InChI_3D 1S/C41H49FN6O7S2/c1-25-34(57-24-44-25)27-5-6-28(21-43-36(50)32-20-29(49)22-48(32)37(51)35(40(2,3)4)46-38(52)41(42)11-12-41)33(19-27)55-18-17-54-30-9-7-26(8-10-30)31-23-56-39(45-31)47-13-15-53-16-14-47/h5-10,19,23-24,29,32,35,49H,11-18,20-22H2,1-4H3,(H,43,50)(H,46,52)/t29-,32+,35-/m1/s1

AuxInfo 1/1/N:33,34,35,36,1,4,2,3,5,6,22,23,25,26,28,29,38,39,7,24,37,27,8,9,17,10,11,12,31,13,15,30,14,16,40,19,21,20,18,41,32,55,46,42,43,47,44,45,52,48,50,49,51,53,54,56,57/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;s4;s5d6;s7d12;d8s10;s11;d16;;;;;;s22;;;;;s25;s26;s19s24;s24s27;s20s22s23;s17;;;;s12;;s38;s21;s34s35s36s40;d9s17;s15d18;s18s25s26;s21s27s30;s19s37;s20s40;d19;d20;d21;s28s29;s31;s13s38;s14s39;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;s46;s47;s52;/rC:8.9202,-9.0129,0;2.9511,-3.7414,0;1.5475,-4.7612,0;7.926,-9.1204,0;3.542,-4.5546,0;2.1383,-5.5745,0;8.7388,-7.2873,0;.3691,-3.0385,0;11.8051,-7.3414,0;1.9569,-3.8488,0;9.3296,-8.1005,0;7.3351,-8.3071,0;3.1386,-5.4753,0;7.7385,-7.3865,0;1.3691,-3.0398,0;10.3243,-7.9975,0;10.9901,-8.7436,0;.8675,-1.4975,0;4.9427,-9.4368,0;2.1378,-12.3874,0;1.9494,-10.8933,0;3.3518,-13.3252,0;2.8871,-14.2106,0;3.2019,-8.6249,0;;1.735,0,0;1.6605,-9.1298,0;0,1.0052,0;1.735,1.0052,0;3.2028,-9.6249,0;2.2483,-8.3188,0;2.3507,-13.3645,0;10.7791,-9.7211,0;-.9818,-11.5319,0;-.2176,-10.3419,0;.2081,-12.2961,0;6.3409,-8.4146,0;4.7209,-6.1798,0;5.7154,-6.0752,0;.9723,-11.1061,0;-.0048,-11.319,0;11.9057,-8.338,0;1.6773,-2.087,0;.8675,-.4975,0;2.2536,-9.9407,0;5.3467,-8.5221,0;1.1852,-12.0832,0;5.5329,-10.2441,0;2.8775,-11.7145,0;2.6223,-11.633,0;.8675,1.5129,0;.7311,-7.4468,0;3.7263,-6.2843,0;6.7099,-5.9707,0;1.4257,-13.7445,0;.0555,-2.0887,0;10.823,-7.1304,0;9.2141,-9.4174,0;3.1538,-3.2844,0;1.0501,-4.8128,0;7.7233,-9.5774,0;4.0391,-4.5009,0;1.9336,-6.0306,0;8.9435,-6.8312,0;.0759,-3.4435,0;12.1777,-7.008,0;3.8281,-13.4772,0;3.419,-12.8297,0;2.5176,-14.5475,0;3.2829,-14.5162,0;3.3045,-8.1356,0;3.6992,-8.6763,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.2898,-9.4653,0;1.2883,-8.7959,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.3092,-10.1134,0;2.4504,-7.8615,0;11.2678,-9.8266,0;10.2904,-9.6156,0;10.6736,-10.2098,0;-.8754,-12.0204,0;-1.0883,-11.0434,0;-1.4704,-11.6383,0;-.7062,-10.4484,0;.2709,-10.2355,0;-.3241,-9.8534,0;.6967,-12.1897,0;-.2804,-12.4025,0;.3146,-12.7846,0;6.3947,-8.9117,0;6.2872,-7.9175,0;4.6686,-5.6825,0;4.7731,-6.677,0;5.6631,-5.578,0;5.7677,-6.5725,0;.8659,-10.6176,0;5.0516,-8.1184,0;.8153,-12.4197,0;.2985,-7.6976,0;

Duplicates CHEMBL5197379

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197379.sdf

Formula	C₄₁H₄₉FN₆O₇S₂
MW	820.99
InChIKey	KFEHXXCQGRWSHV-VILRJTNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	19
Unbranched_Chain	4
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	3.87
logP	5.9321
PSA	211.93
MR	223.511
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.43077
PM7_Total_Energy_ev	-9699.27185
PM7_Electronic_Energy_ev	-121885.23248
PM7_Dipole_Debye	3.63541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	684.32
PM7_COSMO_Volue_cubic_ang	975.33
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	2.9767416383219953
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-[2-[4-(2-morpholinothiazol-4-yl)phenoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(c(cc1c2c(ncs2)C)OCCOc3ccc(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(cc1OCCOc1ccc(cc1)c1csc(n1)N1CCOCC1)c1scnc1C
InChI	1/C41H49FN6O7S2/c1-25-34(57-24-44-25)27-5-6-28(21-43-36(50)32-20-29(49)22-48(32)37(51)35(40(2,3)4)46-38(52)41(42)11-12-41)33(19-27)55-18-17-54-30-9-7-26(8-10-30)31-23-56-39(45-31)47-13-15-53-16-14-47/h5-10,19,23-24,29,32,35,49H,11-18,20-22H2,1-4H3,(H,43,50)(H,46,52)/f/h43,46H
InChI_3D	1S/C41H49FN6O7S2/c1-25-34(57-24-44-25)27-5-6-28(21-43-36(50)32-20-29(49)22-48(32)37(51)35(40(2,3)4)46-38(52)41(42)11-12-41)33(19-27)55-18-17-54-30-9-7-26(8-10-30)31-23-56-39(45-31)47-13-15-53-16-14-47/h5-10,19,23-24,29,32,35,49H,11-18,20-22H2,1-4H3,(H,43,50)(H,46,52)/t29-,32+,35-/m1/s1
AuxInfo	1/1/N:33,34,35,36,1,4,2,3,5,6,22,23,25,26,28,29,38,39,7,24,37,27,8,9,17,10,11,12,31,13,15,30,14,16,40,19,21,20,18,41,32,55,46,42,43,47,44,45,52,48,50,49,51,53,54,56,57/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;s4;s5d6;s7d12;d8s10;s11;d16;;;;;;s22;;;;;s25;s26;s19s24;s24s27;s20s22s23;s17;;;;s12;;s38;s21;s34s35s36s40;d9s17;s15d18;s18s25s26;s21s27s30;s19s37;s20s40;d19;d20;d21;s28s29;s31;s13s38;s14s39;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;s46;s47;s52;/rC:8.9202,-9.0129,0;2.9511,-3.7414,0;1.5475,-4.7612,0;7.926,-9.1204,0;3.542,-4.5546,0;2.1383,-5.5745,0;8.7388,-7.2873,0;.3691,-3.0385,0;11.8051,-7.3414,0;1.9569,-3.8488,0;9.3296,-8.1005,0;7.3351,-8.3071,0;3.1386,-5.4753,0;7.7385,-7.3865,0;1.3691,-3.0398,0;10.3243,-7.9975,0;10.9901,-8.7436,0;.8675,-1.4975,0;4.9427,-9.4368,0;2.1378,-12.3874,0;1.9494,-10.8933,0;3.3518,-13.3252,0;2.8871,-14.2106,0;3.2019,-8.6249,0;;1.735,0,0;1.6605,-9.1298,0;0,1.0052,0;1.735,1.0052,0;3.2028,-9.6249,0;2.2483,-8.3188,0;2.3507,-13.3645,0;10.7791,-9.7211,0;-.9818,-11.5319,0;-.2176,-10.3419,0;.2081,-12.2961,0;6.3409,-8.4146,0;4.7209,-6.1798,0;5.7154,-6.0752,0;.9723,-11.1061,0;-.0048,-11.319,0;11.9057,-8.338,0;1.6773,-2.087,0;.8675,-.4975,0;2.2536,-9.9407,0;5.3467,-8.5221,0;1.1852,-12.0832,0;5.5329,-10.2441,0;2.8775,-11.7145,0;2.6223,-11.633,0;.8675,1.5129,0;.7311,-7.4468,0;3.7263,-6.2843,0;6.7099,-5.9707,0;1.4257,-13.7445,0;.0555,-2.0887,0;10.823,-7.1304,0;9.2141,-9.4174,0;3.1538,-3.2844,0;1.0501,-4.8128,0;7.7233,-9.5774,0;4.0391,-4.5009,0;1.9336,-6.0306,0;8.9435,-6.8312,0;.0759,-3.4435,0;12.1777,-7.008,0;3.8281,-13.4772,0;3.419,-12.8297,0;2.5176,-14.5475,0;3.2829,-14.5162,0;3.3045,-8.1356,0;3.6992,-8.6763,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.2898,-9.4653,0;1.2883,-8.7959,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.3092,-10.1134,0;2.4504,-7.8615,0;11.2678,-9.8266,0;10.2904,-9.6156,0;10.6736,-10.2098,0;-.8754,-12.0204,0;-1.0883,-11.0434,0;-1.4704,-11.6383,0;-.7062,-10.4484,0;.2709,-10.2355,0;-.3241,-9.8534,0;.6967,-12.1897,0;-.2804,-12.4025,0;.3146,-12.7846,0;6.3947,-8.9117,0;6.2872,-7.9175,0;4.6686,-5.6825,0;4.7731,-6.677,0;5.6631,-5.578,0;5.7677,-6.5725,0;.8659,-10.6176,0;5.0516,-8.1184,0;.8153,-12.4197,0;.2985,-7.6976,0;
Duplicates	CHEMBL5197379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197379.sdf