CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196313 (2539079)

Formula C₄₃H₅₄N₆O₆S₂

MW 815.06

InChIKey VGEIWLKHGNCINB-NZXRQGFGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 117

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.27

logP 7.1726

PSA 202.7

MR 231.091

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.40984

PM7_Total_Energy_ev -9252.76408

PM7_Electronic_Energy_ev -120922.41999

PM7_Dipole_Debye 1.71376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 687.72

PM7_COSMO_Volue_cubic_ang 1025.21

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 2.902641481014432

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[5-[4-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)thiazol-4-yl]phenoxy]pentanoylamino]butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(cc4)c5csc(n5)N6CCC7(C6)COC7)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(cc1)c1csc(n1)N1CCC2(C1)COC2

InChI 1/C43H54N6O6S2/c1-27(29-9-11-31(12-10-29)37-28(2)44-26-57-37)45-39(52)35-20-32(50)21-49(35)40(53)38(42(3,4)5)47-36(51)8-6-7-19-55-33-15-13-30(14-16-33)34-22-56-41(46-34)48-18-17-43(23-48)24-54-25-43/h9-16,22,26-27,32,35,38,50H,6-8,17-21,23-25H2,1-5H3,(H,45,52)(H,47,51)/f/h45,47H

InChI_3D 1S/C43H54N6O6S2/c1-27(29-9-11-31(12-10-29)37-28(2)44-26-57-37)45-39(52)35-20-32(50)21-49(35)40(53)38(42(3,4)5)47-36(51)8-6-7-19-55-33-15-13-30(14-16-33)34-22-56-41(46-34)48-18-17-43(23-48)24-54-25-43/h9-16,22,26-27,32,35,38,50H,6-8,17-21,23-25H2,1-5H3,(H,45,52)(H,47,51)/t27-,32+,35-,38+/m0/s1

AuxInfo 1/1/N:33,32,34,35,36,38,39,37,5,6,1,2,3,4,7,8,22,24,40,23,25,9,26,27,28,10,41,17,13,11,12,30,14,15,29,21,16,42,19,20,18,43,31,44,48,45,49,46,47,54,52,50,51,53,55,56,57/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)(24,25)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;s22;;;;;s19s23;s23s25;s22s26s27s28;s17;;;;;s21;s37;s38;s39;s13s33;s20;s34s35s36s42;d10s17;s15d18;s18s24s26;s20s25s29;s19s41;s21s42;d19;d20;d21;s27s28;s30;s14s40;s9s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s48;s49;s54;/rC:-8.1296,9.9787,0;-6.5395,10.6729,0;-3.8552,-1.2015,0;-3.8641,-2.9365,0;-7.7274,9.0574,0;-6.1373,9.7516,0;-4.8604,-1.1963,0;-4.8692,-2.9313,0;-1.7774,-2.8879,0;-8.0919,13.31,0;-3.3621,-2.0715,0;-7.5336,10.7817,0;-6.7292,8.9392,0;-5.3725,-2.0612,0;-2.3621,-2.0766,0;-7.9337,11.6982,0;-8.911,11.9102,0;-.817,-1.5837,0;-7.0572,5.9416,0;-9.4773,3.656,0;-8.8503,2.2867,0;.9528,.3041,0;-8.9612,6.1952,0;;-10.2808,5.2521,0;.9445,-1.3141,0;2.2437,-1.2151,0;2.2437,.1993,0;-8.661,5.2414,0;-9.9626,6.2018,0;1.5366,-.508,0;-9.6578,11.2452,0;-5.6289,6.419,0;-12.083,2.1693,0;-10.7189,1.7963,0;-11.71,3.5334,0;-8.3548,1.4182,0;-7.8592,.5496,0;-7.3636,-.319,0;-6.8681,-1.1876,0;-6.029,7.3354,0;-10.3459,3.1604,0;-11.2144,2.6648,0;-9.0088,12.9068,0;-1.7683,-1.2703,0;-.005,-1.0001,0;-9.4722,4.656,0;-6.9455,6.9353,0;-9.8503,2.2918,0;-6.2524,5.348,0;-8.6139,3.1516,0;-8.3459,3.1502,0;2.9508,-.508,0;-11.6713,6.5798,0;-6.3725,-2.0561,0;-.8231,-2.5882,0;-7.4247,12.5592,0;-8.6263,10.0353,0;-6.2433,11.0757,0;-3.6023,-.7701,0;-3.6156,-3.3704,0;-8.0254,8.6559,0;-5.6403,9.6972,0;-5.1069,-.7613,0;-5.1202,-3.3638,0;-1.9352,-3.3623,0;-7.9853,13.7985,0;.7518,.7619,0;1.3871,.5519,0;-9.0097,6.6928,0;-8.4712,6.295,0;-.4975,-.0497,0;-.1014,.4896,0;-10.5341,4.8211,0;-10.7358,5.4593,0;1.3762,-1.5664,0;.7388,-1.7698,0;2.5973,-1.5687,0;1.8901,-1.5687,0;1.8901,.5528,0;2.5973,.5528,0;-8.4133,4.8071,0;-9.9067,6.6987,0;-9.9903,11.6186,0;-9.3253,10.8718,0;-10.0312,10.9127,0;-6.0871,6.2189,0;-5.1706,6.619,0;-5.4288,5.9607,0;-11.8352,1.735,0;-12.3308,2.6036,0;-12.5173,1.9215,0;-11.1532,1.5485,0;-10.2846,2.044,0;-10.4711,1.362,0;-11.2757,3.7812,0;-12.1443,3.2856,0;-11.9578,3.9677,0;-8.789,1.1704,0;-7.9205,1.6659,0;-8.2935,.3018,0;-7.4249,.7974,0;-7.7979,-.5668,0;-6.9293,-.0712,0;-7.3023,-1.4353,0;-6.4338,-.9398,0;-5.5708,7.5355,0;-10.5937,3.5947,0;-7.3478,7.2321,0;-10.1025,1.8601,0;-11.8219,7.0566,0;

Duplicates CHEMBL5196313

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196313.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196313.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196313.sdf

Formula	C₄₃H₅₄N₆O₆S₂
MW	815.06
InChIKey	VGEIWLKHGNCINB-NZXRQGFGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	117
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.27
logP	7.1726
PSA	202.7
MR	231.091
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.40984
PM7_Total_Energy_ev	-9252.76408
PM7_Electronic_Energy_ev	-120922.41999
PM7_Dipole_Debye	1.71376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	687.72
PM7_COSMO_Volue_cubic_ang	1025.21
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	2.902641481014432
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-[5-[4-[2-(2-oxa-7-azaspiro[3.4]octan-7-yl)thiazol-4-yl]phenoxy]pentanoylamino]butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCOc4ccc(cc4)c5csc(n5)N6CCC7(C6)COC7)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCOc1ccc(cc1)c1csc(n1)N1CCC2(C1)COC2
InChI	1/C43H54N6O6S2/c1-27(29-9-11-31(12-10-29)37-28(2)44-26-57-37)45-39(52)35-20-32(50)21-49(35)40(53)38(42(3,4)5)47-36(51)8-6-7-19-55-33-15-13-30(14-16-33)34-22-56-41(46-34)48-18-17-43(23-48)24-54-25-43/h9-16,22,26-27,32,35,38,50H,6-8,17-21,23-25H2,1-5H3,(H,45,52)(H,47,51)/f/h45,47H
InChI_3D	1S/C43H54N6O6S2/c1-27(29-9-11-31(12-10-29)37-28(2)44-26-57-37)45-39(52)35-20-32(50)21-49(35)40(53)38(42(3,4)5)47-36(51)8-6-7-19-55-33-15-13-30(14-16-33)34-22-56-41(46-34)48-18-17-43(23-48)24-54-25-43/h9-16,22,26-27,32,35,38,50H,6-8,17-21,23-25H2,1-5H3,(H,45,52)(H,47,51)/t27-,32+,35-,38+/m0/s1
AuxInfo	1/1/N:33,32,34,35,36,38,39,37,5,6,1,2,3,4,7,8,22,24,40,23,25,9,26,27,28,10,41,17,13,11,12,30,14,15,29,21,16,42,19,20,18,43,31,44,48,45,49,46,47,54,52,50,51,53,55,56,57/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)(24,25)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;s5d6;s7d8;d9s11;s12;d16;;;;;;;s22;;;;;s19s23;s23s25;s22s26s27s28;s17;;;;;s21;s37;s38;s39;s13s33;s20;s34s35s36s42;d10s17;s15d18;s18s24s26;s20s25s29;s19s41;s21s42;d19;d20;d21;s27s28;s30;s14s40;s9s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s48;s49;s54;/rC:-8.1296,9.9787,0;-6.5395,10.6729,0;-3.8552,-1.2015,0;-3.8641,-2.9365,0;-7.7274,9.0574,0;-6.1373,9.7516,0;-4.8604,-1.1963,0;-4.8692,-2.9313,0;-1.7774,-2.8879,0;-8.0919,13.31,0;-3.3621,-2.0715,0;-7.5336,10.7817,0;-6.7292,8.9392,0;-5.3725,-2.0612,0;-2.3621,-2.0766,0;-7.9337,11.6982,0;-8.911,11.9102,0;-.817,-1.5837,0;-7.0572,5.9416,0;-9.4773,3.656,0;-8.8503,2.2867,0;.9528,.3041,0;-8.9612,6.1952,0;;-10.2808,5.2521,0;.9445,-1.3141,0;2.2437,-1.2151,0;2.2437,.1993,0;-8.661,5.2414,0;-9.9626,6.2018,0;1.5366,-.508,0;-9.6578,11.2452,0;-5.6289,6.419,0;-12.083,2.1693,0;-10.7189,1.7963,0;-11.71,3.5334,0;-8.3548,1.4182,0;-7.8592,.5496,0;-7.3636,-.319,0;-6.8681,-1.1876,0;-6.029,7.3354,0;-10.3459,3.1604,0;-11.2144,2.6648,0;-9.0088,12.9068,0;-1.7683,-1.2703,0;-.005,-1.0001,0;-9.4722,4.656,0;-6.9455,6.9353,0;-9.8503,2.2918,0;-6.2524,5.348,0;-8.6139,3.1516,0;-8.3459,3.1502,0;2.9508,-.508,0;-11.6713,6.5798,0;-6.3725,-2.0561,0;-.8231,-2.5882,0;-7.4247,12.5592,0;-8.6263,10.0353,0;-6.2433,11.0757,0;-3.6023,-.7701,0;-3.6156,-3.3704,0;-8.0254,8.6559,0;-5.6403,9.6972,0;-5.1069,-.7613,0;-5.1202,-3.3638,0;-1.9352,-3.3623,0;-7.9853,13.7985,0;.7518,.7619,0;1.3871,.5519,0;-9.0097,6.6928,0;-8.4712,6.295,0;-.4975,-.0497,0;-.1014,.4896,0;-10.5341,4.8211,0;-10.7358,5.4593,0;1.3762,-1.5664,0;.7388,-1.7698,0;2.5973,-1.5687,0;1.8901,-1.5687,0;1.8901,.5528,0;2.5973,.5528,0;-8.4133,4.8071,0;-9.9067,6.6987,0;-9.9903,11.6186,0;-9.3253,10.8718,0;-10.0312,10.9127,0;-6.0871,6.2189,0;-5.1706,6.619,0;-5.4288,5.9607,0;-11.8352,1.735,0;-12.3308,2.6036,0;-12.5173,1.9215,0;-11.1532,1.5485,0;-10.2846,2.044,0;-10.4711,1.362,0;-11.2757,3.7812,0;-12.1443,3.2856,0;-11.9578,3.9677,0;-8.789,1.1704,0;-7.9205,1.6659,0;-8.2935,.3018,0;-7.4249,.7974,0;-7.7979,-.5668,0;-6.9293,-.0712,0;-7.3023,-1.4353,0;-6.4338,-.9398,0;-5.5708,7.5355,0;-10.5937,3.5947,0;-7.3478,7.2321,0;-10.1025,1.8601,0;-11.8219,7.0566,0;
Duplicates	CHEMBL5196313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196313.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196313.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196313.sdf