CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187235 (2529131)

Formula C₃₇H₅₉N₅O₇S₃

MW 782.08

InChIKey FZWADRNMEXUBJX-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 115

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.58

logP 7.4634

PSA 206.09

MR 215.948

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.50848

PM7_Total_Energy_ev -8869.68637

PM7_Electronic_Energy_ev -111245.07334

PM7_Dipole_Debye 5.57664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 679.96

PM7_COSMO_Volue_cubic_ang 969.67

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 3.4326150571960627

OPENEYE_Name ~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[2-[[1-[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]-4-piperidyl]methoxy]ethylsulfonyl]piperidine-4-carboxamide

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCOCC4CCN(CC4)C(=O)COC5CC(CCC5C(C)C)C)C(C)(C)C

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)N1CC[C@H](CC1)COCCS(=O)(=O)N1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C

InChI 1/C37H59N5O7S3/c1-25(2)29-8-7-26(3)19-30(29)48-23-33(43)41-13-9-27(10-14-41)22-47-17-18-52(45,46)42-15-11-28(12-16-42)35(44)40-36-39-21-34(51-36)50-24-32-38-20-31(49-32)37(4,5)6/h20-21,25-30H,7-19,22-24H2,1-6H3,(H,39,40,44)/f/h40H

InChI_3D 1S/C37H59N5O7S3/c1-25(2)29-8-7-26(3)19-30(29)48-23-33(43)41-13-9-27(10-14-41)22-47-17-18-52(45,46)42-15-11-28(12-16-42)35(44)40-36-39-21-34(51-36)50-24-32-38-20-31(49-32)37(4,5)6/h20-21,25-30H,7-19,22-24H2,1-6H3,(H,39,40,44)/t26-,29+,30-/m1/s1

AuxInfo 1/1/N:26,27,25,28,29,30,9,10,13,14,11,12,18,19,16,17,34,35,15,1,2,33,32,31,36,21,23,20,22,24,3,5,8,4,7,6,37,38,39,42,40,41,44,43,45,46,49,48,47,51,50,52/E:(1,2)(4,5,6)(9,10)(11,12)(13,14)(15,16)(45,46)/F:m/E:m/CRV:52.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;;;s11;s12;s13;s14;s7s11s12;s9s15;s10;s13s14;s15s22;s21;;;;;;s5;s8;s23;;s34;s22s26s27;s3s28s29s30;s1d5;s2d6;s8s18s19;s16s17;s6s7;d7;d8;;;s3s5;s24s32;s33s34;s4s6;s4s31;s35s41d45d46;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s42;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;1.9328,11.0684,0;5.1732,14.6948,0;4.1732,14.6948,0;-.8675,.4975,0;.8675,.4975,0;-.3457,9.6988,0;.9845,8.5848,0;5.1782,12.9597,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,10.4694,0;1.6299,9.3555,0;;5.6783,13.8317,0;3.6731,13.8228,0;0,8.7604,0;4.1731,12.9508,0;7.0232,12.712,0;1.6894,14.1797,0;1.5648,15.5884,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;1.5899,12.0077,0;0,7.0104,0;0,5.0104,0;0,4.0104,0;2.3315,14.9463,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;1.2908,10.3017,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;2.9178,10.8957,0;1,3.0104,0;-1,3.0104,0;4.7711,-5.8496,0;2.5292,12.3507,0;0,6.0104,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;5.6424,14.8676,0;5.0854,15.187,0;4.2595,15.1872,0;3.703,14.8648,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,9.4475,0;-.6678,10.0812,0;1.4175,8.3348,0;.813,8.1152,0;5.0948,12.4667,0;5.6489,12.791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,10.7182,0;.4684,10.9401,0;2.0636,9.6042,0;1.9509,8.9722,0;-.321,-.3833,0;6.0597,14.1549,0;3.2898,13.5017,0;-.4922,8.6726,0;4.2624,12.4588,0;6.7033,12.3278,0;7.3431,13.0963,0;7.4075,12.3921,0;2.0728,13.8586,0;1.3061,14.5007,0;1.3684,13.7963,0;1.2438,15.205,0;1.8858,15.9717,0;1.1815,15.9094,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;1.4184,12.4774,0;1.1202,11.8363,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;2.6525,15.3297,0;-.1934,-1.7924,0;

Duplicates CHEMBL5187235

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187235.sdf

Formula	C₃₇H₅₉N₅O₇S₃
MW	782.08
InChIKey	FZWADRNMEXUBJX-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	115
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.58
logP	7.4634
PSA	206.09
MR	215.948
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.50848
PM7_Total_Energy_ev	-8869.68637
PM7_Electronic_Energy_ev	-111245.07334
PM7_Dipole_Debye	5.57664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	679.96
PM7_COSMO_Volue_cubic_ang	969.67
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	3.4326150571960627
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[2-[[1-[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]-4-piperidyl]methoxy]ethylsulfonyl]piperidine-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCOCC4CCN(CC4)C(=O)COC5CC(CCC5C(C)C)C)C(C)(C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)N1CC[C@H](CC1)COCCS(=O)(=O)N1CC[C@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C
InChI	1/C37H59N5O7S3/c1-25(2)29-8-7-26(3)19-30(29)48-23-33(43)41-13-9-27(10-14-41)22-47-17-18-52(45,46)42-15-11-28(12-16-42)35(44)40-36-39-21-34(51-36)50-24-32-38-20-31(49-32)37(4,5)6/h20-21,25-30H,7-19,22-24H2,1-6H3,(H,39,40,44)/f/h40H
InChI_3D	1S/C37H59N5O7S3/c1-25(2)29-8-7-26(3)19-30(29)48-23-33(43)41-13-9-27(10-14-41)22-47-17-18-52(45,46)42-15-11-28(12-16-42)35(44)40-36-39-21-34(51-36)50-24-32-38-20-31(49-32)37(4,5)6/h20-21,25-30H,7-19,22-24H2,1-6H3,(H,39,40,44)/t26-,29+,30-/m1/s1
AuxInfo	1/1/N:26,27,25,28,29,30,9,10,13,14,11,12,18,19,16,17,34,35,15,1,2,33,32,31,36,21,23,20,22,24,3,5,8,4,7,6,37,38,39,42,40,41,44,43,45,46,49,48,47,51,50,52/E:(1,2)(4,5,6)(9,10)(11,12)(13,14)(15,16)(45,46)/F:m/E:m/CRV:52.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;;;s11;s12;s13;s14;s7s11s12;s9s15;s10;s13s14;s15s22;s21;;;;;;s5;s8;s23;;s34;s22s26s27;s3s28s29s30;s1d5;s2d6;s8s18s19;s16s17;s6s7;d7;d8;;;s3s5;s24s32;s33s34;s4s6;s4s31;s35s41d45d46;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s42;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;1.9328,11.0684,0;5.1732,14.6948,0;4.1732,14.6948,0;-.8675,.4975,0;.8675,.4975,0;-.3457,9.6988,0;.9845,8.5848,0;5.1782,12.9597,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,10.4694,0;1.6299,9.3555,0;;5.6783,13.8317,0;3.6731,13.8228,0;0,8.7604,0;4.1731,12.9508,0;7.0232,12.712,0;1.6894,14.1797,0;1.5648,15.5884,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;1.5899,12.0077,0;0,7.0104,0;0,5.0104,0;0,4.0104,0;2.3315,14.9463,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;1.2908,10.3017,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;2.9178,10.8957,0;1,3.0104,0;-1,3.0104,0;4.7711,-5.8496,0;2.5292,12.3507,0;0,6.0104,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;5.6424,14.8676,0;5.0854,15.187,0;4.2595,15.1872,0;3.703,14.8648,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,9.4475,0;-.6678,10.0812,0;1.4175,8.3348,0;.813,8.1152,0;5.0948,12.4667,0;5.6489,12.791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,10.7182,0;.4684,10.9401,0;2.0636,9.6042,0;1.9509,8.9722,0;-.321,-.3833,0;6.0597,14.1549,0;3.2898,13.5017,0;-.4922,8.6726,0;4.2624,12.4588,0;6.7033,12.3278,0;7.3431,13.0963,0;7.4075,12.3921,0;2.0728,13.8586,0;1.3061,14.5007,0;1.3684,13.7963,0;1.2438,15.205,0;1.8858,15.9717,0;1.1815,15.9094,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;1.4184,12.4774,0;1.1202,11.8363,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;2.6525,15.3297,0;-.1934,-1.7924,0;
Duplicates	CHEMBL5187235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187235.sdf