CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188991 (2531011)

Formula C₅₀H₆₁N₃O₁₂S

MW 928.1

InChIKey JBIUOFKDJBTIDZ-KEZXQFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 66

Number_Rings 6

Number_Bonds 132

Rotat_Bonds 32

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 15

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 7.09

logP 8.2252

PSA 214.38

MR 251.521

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.52677

PM7_Total_Energy_ev -11241.4709

PM7_Electronic_Energy_ev -154188.06605

PM7_Dipole_Debye 7.92999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 825.07

PM7_COSMO_Volue_cubic_ang 1159.26

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.632649376380408

OPENEYE_Name 2-[2-[2-[2-[2-[2-[2-[3-[[6,6-dimethyl-3-[[3-methyl-4-[2-(4-oxazol-2-ylphenyl)ethyl]phenyl]carbamoyl]-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

SMILES c1cc(cc(c1)OCCOCCOCCOCCOCCOCCOCC(=O)O)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)Nc4ccc(c(c4)C)CCc5ccc(cc5)c6ncco6

Canonical_SMILES OC(=O)COCCOCCOCCOCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)Nc1ccc(c(c1)C)CCc1ccc(cc1)c1ncco1)CCC(C2)(C)C

InChI 1/C50H61N3O12S/c1-35-31-40(14-13-37(35)10-7-36-8-11-38(12-9-36)48-51-17-18-65-48)52-47(57)45-42-15-16-50(2,3)33-43(42)66-49(45)53-46(56)39-5-4-6-41(32-39)64-30-29-62-26-25-60-22-21-58-19-20-59-23-24-61-27-28-63-34-44(54)55/h4-6,8-9,11-14,17-18,31-32H,7,10,15-16,19-30,33-34H2,1-3H3,(H,52,57)(H,53,56)(H,54,55)/f/h52-54H

InChI_3D 1S/C50H61N3O12S/c1-35-31-40(14-13-37(35)10-7-36-8-11-38(12-9-36)48-51-17-18-65-48)52-47(57)45-42-15-16-50(2,3)33-43(42)66-49(45)53-46(56)39-5-4-6-41(32-39)64-30-29-62-26-25-60-22-21-58-19-20-59-23-24-61-27-28-63-34-44(54)55/h4-6,8-9,11-14,17-18,31-32H,7,10,15-16,19-30,33-34H2,1-3H3,(H,52,57)(H,53,56)(H,54,55)

AuxInfo 1/1/N:33,34,35,1,4,9,36,5,6,37,2,3,7,8,29,31,12,13,50,48,49,47,46,44,45,43,42,40,41,39,11,10,30,38,20,18,19,14,15,21,22,17,23,28,16,26,27,25,24,32,51,52,53,56,58,54,55,65,64,63,62,61,60,59,57,66/E:(2,3)(8,9)(11,12)(54,55)/F:33,34,35,1,4,9,36,5,6,37,2,3,7,8,29,31,12,13,50,48,49,47,46,44,45,43,42,40,41,39,11,10,30,38,20,18,19,14,15,21,22,17,23,28,16,26,27,25,24,32,51,52,53,58,56,54,55,65,64,63,62,61,60,59,57,66/E:(2,3)(8,9)(11,12)/rA:127nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;d7;s1;;;;d12;s2d3;s4d10;;s16;s5d6;s7;s11d19;s8d11;d9s10;d17;d16;s14;s15;s16;;s17;s23;s29;s30s31;s20;s32;s32;s18;s19s36;s28;;;s39;s40;;;s43;s44;;;s47;s48;s12d25;s21s27;s24s26;d26;d27;d28;s13s25;s28;s22s39;s38s40;s41s43;s42s44;s45s47;s46s48;s49s50;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s30;s30;s31;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s52;s53;s58;/rC:13.6016,.4173,0;2.4709,2.2382,0;3.0049,.5874,0;13.5985,1.4173,0;3.4274,2.5475,0;3.9613,.8967,0;7.7721,2.1293,0;8.7285,2.4387,0;12.7312,-.0855,0;11.8634,1.4168,0;8.1946,4.0895,0;;-.3065,.9519,0;2.2646,1.2597,0;12.7338,1.9196,0;11.0568,5.0137,0;11.3693,5.9711,0;4.1774,1.8784,0;7.0318,2.8016,0;7.2382,3.7801,0;8.9446,3.4203,0;11.8577,.4117,0;12.3763,5.9698,0;11.8708,4.4207,0;1.3131,.9519,0;12.735,2.9196,0;10.1053,4.706,0;10.9964,-20.0885,0;10.8738,6.8398,0;12.8854,6.8372,0;11.3727,7.7071,0;12.3785,7.7058,0;6.4949,4.4492,0;12.0734,9.429,0;14.0214,8.3087,0;5.1289,2.1861,0;6.0803,2.4939,0;10.9961,-19.0885,0;10.992,-1.0885,0;10.9957,-17.0885,0;10.9922,-2.0885,0;10.9954,-16.0885,0;10.9927,-4.0885,0;10.995,-14.0885,0;10.9929,-5.0885,0;10.9948,-13.0885,0;10.9934,-7.0885,0;10.9943,-11.0885,0;10.9936,-8.0885,0;10.9941,-10.0885,0;1.0014,0,0;9.8961,3.7281,0;11.8696,3.4207,0;13.6016,3.4186,0;9.363,5.3761,0;10.1305,-20.5887,0;.5007,1.5426,0;11.8625,-20.5883,0;10.9918,-.0885,0;10.9959,-18.0885,0;10.9924,-3.0885,0;10.9952,-15.0885,0;10.9931,-6.0885,0;10.9945,-12.0885,0;10.9938,-9.0885,0;12.6862,5.0116,0;14.0351,.168,0;2.0993,2.5727,0;2.8996,.0986,0;14.0314,1.6674,0;3.5305,3.0368,0;4.3314,.5606,0;7.6668,1.6406,0;9.0987,2.1025,0;12.7328,-.5855,0;11.431,1.668,0;8.2977,4.5787,0;-.2944,-.4041,0;-.7821,1.1062,0;10.4898,6.5195,0;10.491,7.1614,0;13.2682,7.1588,0;13.2674,6.5145,0;10.9027,7.8778,0;11.4597,8.1995,0;6.8295,4.8208,0;6.1604,4.0776,0;6.1233,4.7837,0;11.5811,9.3419,0;12.5658,9.5162,0;11.9863,9.9214,0;13.8491,8.7781,0;14.1936,7.8393,0;14.4908,8.481,0;5.2827,1.7104,0;4.975,2.6619,0;5.9264,2.9696,0;6.2342,2.0181,0;10.4961,-19.0886,0;11.4961,-19.0884,0;10.492,-1.0886,0;11.492,-1.0884,0;11.4957,-17.0884,0;10.4957,-17.0886,0;11.4922,-2.0884,0;10.4922,-2.0886,0;10.4954,-16.0886,0;11.4954,-16.0884,0;10.4927,-4.0886,0;11.4927,-4.0884,0;11.495,-14.0884,0;10.495,-14.0886,0;11.4929,-5.0884,0;10.4929,-5.0886,0;10.4948,-13.0886,0;11.4948,-13.0884,0;10.4934,-7.0886,0;11.4934,-7.0884,0;11.4943,-11.0884,0;10.4943,-11.0886,0;11.4936,-8.0884,0;10.4936,-8.0886,0;10.4941,-10.0886,0;11.4941,-10.0884,0;10.2672,3.393,0;11.4363,3.1712,0;11.8626,-21.0883,0;

Duplicates CHEMBL5188991

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188991.sdf

Formula	C₅₀H₆₁N₃O₁₂S
MW	928.1
InChIKey	JBIUOFKDJBTIDZ-KEZXQFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	66
Number_Rings	6
Number_Bonds	132
Rotat_Bonds	32
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	15
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	7.09
logP	8.2252
PSA	214.38
MR	251.521
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.52677
PM7_Total_Energy_ev	-11241.4709
PM7_Electronic_Energy_ev	-154188.06605
PM7_Dipole_Debye	7.92999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	825.07
PM7_COSMO_Volue_cubic_ang	1159.26
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.632649376380408
OPENEYE_Name	2-[2-[2-[2-[2-[2-[2-[3-[[6,6-dimethyl-3-[[3-methyl-4-[2-(4-oxazol-2-ylphenyl)ethyl]phenyl]carbamoyl]-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILES	c1cc(cc(c1)OCCOCCOCCOCCOCCOCCOCC(=O)O)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)Nc4ccc(c(c4)C)CCc5ccc(cc5)c6ncco6
Canonical_SMILES	OC(=O)COCCOCCOCCOCCOCCOCCOc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)Nc1ccc(c(c1)C)CCc1ccc(cc1)c1ncco1)CCC(C2)(C)C
InChI	1/C50H61N3O12S/c1-35-31-40(14-13-37(35)10-7-36-8-11-38(12-9-36)48-51-17-18-65-48)52-47(57)45-42-15-16-50(2,3)33-43(42)66-49(45)53-46(56)39-5-4-6-41(32-39)64-30-29-62-26-25-60-22-21-58-19-20-59-23-24-61-27-28-63-34-44(54)55/h4-6,8-9,11-14,17-18,31-32H,7,10,15-16,19-30,33-34H2,1-3H3,(H,52,57)(H,53,56)(H,54,55)/f/h52-54H
InChI_3D	1S/C50H61N3O12S/c1-35-31-40(14-13-37(35)10-7-36-8-11-38(12-9-36)48-51-17-18-65-48)52-47(57)45-42-15-16-50(2,3)33-43(42)66-49(45)53-46(56)39-5-4-6-41(32-39)64-30-29-62-26-25-60-22-21-58-19-20-59-23-24-61-27-28-63-34-44(54)55/h4-6,8-9,11-14,17-18,31-32H,7,10,15-16,19-30,33-34H2,1-3H3,(H,52,57)(H,53,56)(H,54,55)
AuxInfo	1/1/N:33,34,35,1,4,9,36,5,6,37,2,3,7,8,29,31,12,13,50,48,49,47,46,44,45,43,42,40,41,39,11,10,30,38,20,18,19,14,15,21,22,17,23,28,16,26,27,25,24,32,51,52,53,56,58,54,55,65,64,63,62,61,60,59,57,66/E:(2,3)(8,9)(11,12)(54,55)/F:33,34,35,1,4,9,36,5,6,37,2,3,7,8,29,31,12,13,50,48,49,47,46,44,45,43,42,40,41,39,11,10,30,38,20,18,19,14,15,21,22,17,23,28,16,26,27,25,24,32,51,52,53,58,56,54,55,65,64,63,62,61,60,59,57,66/E:(2,3)(8,9)(11,12)/rA:127nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;d7;s1;;;;d12;s2d3;s4d10;;s16;s5d6;s7;s11d19;s8d11;d9s10;d17;d16;s14;s15;s16;;s17;s23;s29;s30s31;s20;s32;s32;s18;s19s36;s28;;;s39;s40;;;s43;s44;;;s47;s48;s12d25;s21s27;s24s26;d26;d27;d28;s13s25;s28;s22s39;s38s40;s41s43;s42s44;s45s47;s46s48;s49s50;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s30;s30;s31;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s52;s53;s58;/rC:13.6016,.4173,0;2.4709,2.2382,0;3.0049,.5874,0;13.5985,1.4173,0;3.4274,2.5475,0;3.9613,.8967,0;7.7721,2.1293,0;8.7285,2.4387,0;12.7312,-.0855,0;11.8634,1.4168,0;8.1946,4.0895,0;;-.3065,.9519,0;2.2646,1.2597,0;12.7338,1.9196,0;11.0568,5.0137,0;11.3693,5.9711,0;4.1774,1.8784,0;7.0318,2.8016,0;7.2382,3.7801,0;8.9446,3.4203,0;11.8577,.4117,0;12.3763,5.9698,0;11.8708,4.4207,0;1.3131,.9519,0;12.735,2.9196,0;10.1053,4.706,0;10.9964,-20.0885,0;10.8738,6.8398,0;12.8854,6.8372,0;11.3727,7.7071,0;12.3785,7.7058,0;6.4949,4.4492,0;12.0734,9.429,0;14.0214,8.3087,0;5.1289,2.1861,0;6.0803,2.4939,0;10.9961,-19.0885,0;10.992,-1.0885,0;10.9957,-17.0885,0;10.9922,-2.0885,0;10.9954,-16.0885,0;10.9927,-4.0885,0;10.995,-14.0885,0;10.9929,-5.0885,0;10.9948,-13.0885,0;10.9934,-7.0885,0;10.9943,-11.0885,0;10.9936,-8.0885,0;10.9941,-10.0885,0;1.0014,0,0;9.8961,3.7281,0;11.8696,3.4207,0;13.6016,3.4186,0;9.363,5.3761,0;10.1305,-20.5887,0;.5007,1.5426,0;11.8625,-20.5883,0;10.9918,-.0885,0;10.9959,-18.0885,0;10.9924,-3.0885,0;10.9952,-15.0885,0;10.9931,-6.0885,0;10.9945,-12.0885,0;10.9938,-9.0885,0;12.6862,5.0116,0;14.0351,.168,0;2.0993,2.5727,0;2.8996,.0986,0;14.0314,1.6674,0;3.5305,3.0368,0;4.3314,.5606,0;7.6668,1.6406,0;9.0987,2.1025,0;12.7328,-.5855,0;11.431,1.668,0;8.2977,4.5787,0;-.2944,-.4041,0;-.7821,1.1062,0;10.4898,6.5195,0;10.491,7.1614,0;13.2682,7.1588,0;13.2674,6.5145,0;10.9027,7.8778,0;11.4597,8.1995,0;6.8295,4.8208,0;6.1604,4.0776,0;6.1233,4.7837,0;11.5811,9.3419,0;12.5658,9.5162,0;11.9863,9.9214,0;13.8491,8.7781,0;14.1936,7.8393,0;14.4908,8.481,0;5.2827,1.7104,0;4.975,2.6619,0;5.9264,2.9696,0;6.2342,2.0181,0;10.4961,-19.0886,0;11.4961,-19.0884,0;10.492,-1.0886,0;11.492,-1.0884,0;11.4957,-17.0884,0;10.4957,-17.0886,0;11.4922,-2.0884,0;10.4922,-2.0886,0;10.4954,-16.0886,0;11.4954,-16.0884,0;10.4927,-4.0886,0;11.4927,-4.0884,0;11.495,-14.0884,0;10.495,-14.0886,0;11.4929,-5.0884,0;10.4929,-5.0886,0;10.4948,-13.0886,0;11.4948,-13.0884,0;10.4934,-7.0886,0;11.4934,-7.0884,0;11.4943,-11.0884,0;10.4943,-11.0886,0;11.4936,-8.0884,0;10.4936,-8.0886,0;10.4941,-10.0886,0;11.4941,-10.0884,0;10.2672,3.393,0;11.4363,3.1712,0;11.8626,-21.0883,0;
Duplicates	CHEMBL5188991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188991.sdf