CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199690 (2542679)

Formula C₅₁H₆₀ClN₇O₇S

MW 950.59

InChIKey SGZKHKIVZKWPIC-IXZJHIADNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 133

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.62

logP 8.23928

PSA 222.3

MR 265.324

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.81378

PM7_Total_Energy_ev -10889.08855

PM7_Electronic_Energy_ev -150146.32411

PM7_Dipole_Debye 1.94291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 787.88

PM7_COSMO_Volue_cubic_ang 1182.25

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 3.319041371735416

OPENEYE_Name ~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[5-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-5-oxo-pentyl]-1-oxo-isoindoline-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)CN(C4=O)CCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)(C)C

Canonical_SMILES N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1ccc2c(c1)CN(C2=O)CCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O

InChI 1/C51H60ClN7O7S/c1-29-41(67-28-55-29)31-14-12-30(13-15-31)25-54-44(63)39-22-35(60)27-59(39)46(65)42(49(2,3)4)56-40(61)11-9-10-20-58-26-34-21-32(17-19-37(34)45(58)64)43(62)57-47-50(5,6)48(51(47,7)8)66-36-18-16-33(24-53)38(52)23-36/h12-19,21,23,28,35,39,42,47-48,60H,9-11,20,22,25-27H2,1-8H3,(H,54,63)(H,56,61)(H,57,62)/f/h54,56-57H

InChI_3D 1S/C51H60ClN7O7S/c1-29-41(67-28-55-29)31-14-12-30(13-15-31)25-54-44(63)39-22-35(60)27-59(39)46(65)42(49(2,3)4)56-40(61)11-9-10-20-58-26-34-21-32(17-19-37(34)45(58)64)43(62)57-47-50(5,6)48(51(47,7)8)66-36-18-16-33(24-53)38(52)23-36/h12-19,21,23,28,35,39,42,47-48,60H,9-11,20,22,25-27H2,1-8H3,(H,54,63)(H,56,61)(H,57,62)/t35-,39+,42-,47-,48-/m1/s1

AuxInfo 1/1/N:37,42,43,44,38,39,40,41,47,48,46,7,8,3,4,2,6,9,5,49,10,29,11,1,45,28,30,12,22,18,14,16,13,17,33,19,15,20,31,27,21,50,24,25,23,26,32,34,51,35,36,67,52,57,53,58,56,54,55,64,63,60,61,59,62,65,66/E:(2,3,4)(5,6,7,8)(12,13)(14,15)(50,51)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d5;d3;s4;d2;;;;s1s2;s3d4;s5;s6d10;s10d15;s7d8;s9d11;s11d13;s14;d21;s15;s16;;;;s17;;;s25s29;;s29s30;;s32s34;s32s34;s22;s35;s35;s36;s36;;;;s18;s27;s46;s47;s48;s26;s42s43s44s50;t1;d12s22;s23s28s49;s26s30s31;s24s32;s25s45;s27s50;d23;d24;d25;d26;d27;s33;s19s34;s12s21;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s56;s57;s58;s64;/rC:-3.6419,9.2414,0;-4.5029,7.735,0;12.6446,-4.3537,0;12.8298,-6.0788,0;.868,-.4979,0;;11.6452,-4.461,0;11.8303,-6.1861,0;-4.4956,6.735,0;.868,1.5137,0;-2.7605,6.7427,0;15.7045,-4.395,0;-3.6346,8.2414,0;13.2319,-5.1632,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;11.2329,-5.3777,0;-3.6289,6.2363,0;-2.759,7.7478,0;14.2262,-5.0565,0;14.8947,-5.8002,0;2.6938,-.3126,0;-1.5181,1.8764,0;8.6548,-4.7834,0;5.42,-3.9977,0;5.286,-2.4977,0;2.6938,1.3168,0;7.1268,-5.9473,0;5.5133,-5.7822,0;6.9148,-4.9701,0;-2.3885,3.3739,0;6.2603,-6.4494,0;-2.7585,4.7388,0;-1.891,4.2413,0;-3.256,3.8713,0;14.6872,-6.7784,0;-1.0204,5.7594,0;-.3729,3.3707,0;-4.1265,2.3532,0;-4.774,4.7419,0;2.42,-3.9979,0;3.4201,-4.9978,0;3.42,-2.9978,0;10.2387,-5.4844,0;5.2859,-1.4977,0;5.2859,-.4977,0;5.2858,.5023,0;4.2858,.5023,0;4.42,-3.9977,0;3.42,-3.9978,0;-3.6492,10.2414,0;15.8088,-5.3912,0;3.2858,.5022,0;5.9201,-4.8637,0;-1.521,2.8764,0;9.2444,-5.5911,0;4.42,-2.9977,0;3.0028,-1.2637,0;-2.3827,1.3739,0;9.0595,-3.8689,0;5.92,-3.1316,0;6.152,-2.9976,0;4.9635,-7.6245,0;-3.626,5.2363,0;14.7218,-4.1876,0;-1.8952,8.2516,0;-4.9374,7.9825,0;12.8477,-3.8968,0;13.1251,-6.4822,0;.8677,-.9979,0;-.4327,-.2506,0;11.3516,-4.0562,0;11.6293,-6.6439,0;-4.9276,6.4831,0;.868,2.0137,0;-2.3272,6.4933,0;16.076,-4.0603,0;2.4905,1.7736,0;3.1268,1.5668,0;7.3313,-6.4036,0;7.6018,-5.7912,0;5.0796,-5.5334,0;5.2208,-6.1877,0;6.9147,-4.4701,0;-2.6372,2.9401,0;6.5551,-6.8532,0;-2.5097,5.1726,0;15.1764,-6.8822,0;14.1981,-6.6747,0;14.5835,-7.2676,0;-1.4542,6.0082,0;-.5867,5.5107,0;-.7717,6.1932,0;-.1242,3.8045,0;.0608,3.122,0;-.6216,2.937,0;-3.6928,2.1045,0;-4.5603,2.602,0;-4.3753,1.9195,0;-4.5253,5.1757,0;-5.0228,4.3082,0;-5.2078,4.9907,0;2.42,-3.4979,0;2.4201,-4.4979,0;1.92,-3.9979,0;2.9201,-4.9978,0;3.9201,-4.9978,0;3.4201,-5.4978,0;3.92,-2.9978,0;2.92,-2.9978,0;3.42,-2.4978,0;10.1853,-4.9872,0;10.292,-5.9815,0;4.7859,-1.4977,0;5.7859,-1.4977,0;4.7859,-.4977,0;5.7859,-.4977,0;5.2858,1.0023,0;5.7858,.5023,0;4.2858,.0023,0;4.2858,1.0023,0;4.4201,-4.4977,0;-1.0887,3.1276,0;9.042,-6.0483,0;3.987,-2.7478,0;5.0691,-8.1133,0;

Duplicates CHEMBL5199690

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199690.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199690.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199690.sdf

Formula	C₅₁H₆₀ClN₇O₇S
MW	950.59
InChIKey	SGZKHKIVZKWPIC-IXZJHIADNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	133
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.62
logP	8.23928
PSA	222.3
MR	265.324
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.81378
PM7_Total_Energy_ev	-10889.08855
PM7_Electronic_Energy_ev	-150146.32411
PM7_Dipole_Debye	1.94291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	787.88
PM7_COSMO_Volue_cubic_ang	1182.25
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	3.319041371735416
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[5-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-5-oxo-pentyl]-1-oxo-isoindoline-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)CN(C4=O)CCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)(C)C
Canonical_SMILES	N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1ccc2c(c1)CN(C2=O)CCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C51H60ClN7O7S/c1-29-41(67-28-55-29)31-14-12-30(13-15-31)25-54-44(63)39-22-35(60)27-59(39)46(65)42(49(2,3)4)56-40(61)11-9-10-20-58-26-34-21-32(17-19-37(34)45(58)64)43(62)57-47-50(5,6)48(51(47,7)8)66-36-18-16-33(24-53)38(52)23-36/h12-19,21,23,28,35,39,42,47-48,60H,9-11,20,22,25-27H2,1-8H3,(H,54,63)(H,56,61)(H,57,62)/f/h54,56-57H
InChI_3D	1S/C51H60ClN7O7S/c1-29-41(67-28-55-29)31-14-12-30(13-15-31)25-54-44(63)39-22-35(60)27-59(39)46(65)42(49(2,3)4)56-40(61)11-9-10-20-58-26-34-21-32(17-19-37(34)45(58)64)43(62)57-47-50(5,6)48(51(47,7)8)66-36-18-16-33(24-53)38(52)23-36/h12-19,21,23,28,35,39,42,47-48,60H,9-11,20,22,25-27H2,1-8H3,(H,54,63)(H,56,61)(H,57,62)/t35-,39+,42-,47-,48-/m1/s1
AuxInfo	1/1/N:37,42,43,44,38,39,40,41,47,48,46,7,8,3,4,2,6,9,5,49,10,29,11,1,45,28,30,12,22,18,14,16,13,17,33,19,15,20,31,27,21,50,24,25,23,26,32,34,51,35,36,67,52,57,53,58,56,54,55,64,63,60,61,59,62,65,66/E:(2,3,4)(5,6,7,8)(12,13)(14,15)(50,51)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d5;d3;s4;d2;;;;s1s2;s3d4;s5;s6d10;s10d15;s7d8;s9d11;s11d13;s14;d21;s15;s16;;;;s17;;;s25s29;;s29s30;;s32s34;s32s34;s22;s35;s35;s36;s36;;;;s18;s27;s46;s47;s48;s26;s42s43s44s50;t1;d12s22;s23s28s49;s26s30s31;s24s32;s25s45;s27s50;d23;d24;d25;d26;d27;s33;s19s34;s12s21;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s56;s57;s58;s64;/rC:-3.6419,9.2414,0;-4.5029,7.735,0;12.6446,-4.3537,0;12.8298,-6.0788,0;.868,-.4979,0;;11.6452,-4.461,0;11.8303,-6.1861,0;-4.4956,6.735,0;.868,1.5137,0;-2.7605,6.7427,0;15.7045,-4.395,0;-3.6346,8.2414,0;13.2319,-5.1632,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;11.2329,-5.3777,0;-3.6289,6.2363,0;-2.759,7.7478,0;14.2262,-5.0565,0;14.8947,-5.8002,0;2.6938,-.3126,0;-1.5181,1.8764,0;8.6548,-4.7834,0;5.42,-3.9977,0;5.286,-2.4977,0;2.6938,1.3168,0;7.1268,-5.9473,0;5.5133,-5.7822,0;6.9148,-4.9701,0;-2.3885,3.3739,0;6.2603,-6.4494,0;-2.7585,4.7388,0;-1.891,4.2413,0;-3.256,3.8713,0;14.6872,-6.7784,0;-1.0204,5.7594,0;-.3729,3.3707,0;-4.1265,2.3532,0;-4.774,4.7419,0;2.42,-3.9979,0;3.4201,-4.9978,0;3.42,-2.9978,0;10.2387,-5.4844,0;5.2859,-1.4977,0;5.2859,-.4977,0;5.2858,.5023,0;4.2858,.5023,0;4.42,-3.9977,0;3.42,-3.9978,0;-3.6492,10.2414,0;15.8088,-5.3912,0;3.2858,.5022,0;5.9201,-4.8637,0;-1.521,2.8764,0;9.2444,-5.5911,0;4.42,-2.9977,0;3.0028,-1.2637,0;-2.3827,1.3739,0;9.0595,-3.8689,0;5.92,-3.1316,0;6.152,-2.9976,0;4.9635,-7.6245,0;-3.626,5.2363,0;14.7218,-4.1876,0;-1.8952,8.2516,0;-4.9374,7.9825,0;12.8477,-3.8968,0;13.1251,-6.4822,0;.8677,-.9979,0;-.4327,-.2506,0;11.3516,-4.0562,0;11.6293,-6.6439,0;-4.9276,6.4831,0;.868,2.0137,0;-2.3272,6.4933,0;16.076,-4.0603,0;2.4905,1.7736,0;3.1268,1.5668,0;7.3313,-6.4036,0;7.6018,-5.7912,0;5.0796,-5.5334,0;5.2208,-6.1877,0;6.9147,-4.4701,0;-2.6372,2.9401,0;6.5551,-6.8532,0;-2.5097,5.1726,0;15.1764,-6.8822,0;14.1981,-6.6747,0;14.5835,-7.2676,0;-1.4542,6.0082,0;-.5867,5.5107,0;-.7717,6.1932,0;-.1242,3.8045,0;.0608,3.122,0;-.6216,2.937,0;-3.6928,2.1045,0;-4.5603,2.602,0;-4.3753,1.9195,0;-4.5253,5.1757,0;-5.0228,4.3082,0;-5.2078,4.9907,0;2.42,-3.4979,0;2.4201,-4.4979,0;1.92,-3.9979,0;2.9201,-4.9978,0;3.9201,-4.9978,0;3.4201,-5.4978,0;3.92,-2.9978,0;2.92,-2.9978,0;3.42,-2.4978,0;10.1853,-4.9872,0;10.292,-5.9815,0;4.7859,-1.4977,0;5.7859,-1.4977,0;4.7859,-.4977,0;5.7859,-.4977,0;5.2858,1.0023,0;5.7858,.5023,0;4.2858,.0023,0;4.2858,1.0023,0;4.4201,-4.4977,0;-1.0887,3.1276,0;9.042,-6.0483,0;3.987,-2.7478,0;5.0691,-8.1133,0;
Duplicates	CHEMBL5199690
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199690.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199690.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199690.sdf