CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193987 (2536547)

Formula C₅₃H₆₄ClN₇O₇S

MW 978.64

InChIKey KQCJGUIXVGRIMQ-PYSFSVTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 69

Number_Rings 7

Number_Bonds 139

Rotat_Bonds 23

Unbranched_Chain 6

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 7.61

logP 9.01948

PSA 222.3

MR 274.938

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.73556

PM7_Total_Energy_ev -11189.22

PM7_Electronic_Energy_ev -168382.68755

PM7_Dipole_Debye 12.62037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 761.35

PM7_COSMO_Volue_cubic_ang 1245.35

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 3.0183613531975033

OPENEYE_Name ~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[7-[[(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]-7-oxo-heptyl]-1-oxo-isoindoline-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)CN(C4=O)CCCCCCC(=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)CCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O

InChI 1/C53H64ClN7O7S/c1-31-43(69-30-57-31)33-16-14-32(15-17-33)27-56-46(65)41-24-37(62)29-61(41)48(67)44(51(2,3)4)58-42(63)13-11-9-10-12-22-60-28-36-23-34(19-21-39(36)47(60)66)45(64)59-49-52(5,6)50(53(49,7)8)68-38-20-18-35(26-55)40(54)25-38/h14-21,23,25,30,37,41,44,49-50,62H,9-13,22,24,27-29H2,1-8H3,(H,56,65)(H,58,63)(H,59,64)/f/h56,58-59H

InChI_3D 1S/C53H64ClN7O7S/c1-31-43(69-30-57-31)33-16-14-32(15-17-33)27-56-46(65)41-24-37(62)29-61(41)48(67)44(51(2,3)4)58-42(63)13-11-9-10-12-22-60-28-36-23-34(19-21-39(36)47(60)66)45(64)59-49-52(5,6)50(53(49,7)8)68-38-20-18-35(26-55)40(54)25-38/h14-21,23,25,30,37,41,44,49-50,62H,9-13,22,24,27-29H2,1-8H3,(H,56,65)(H,58,63)(H,59,64)/t37-,41+,44-,49-,50-/m1/s1

AuxInfo 1/1/N:37,42,43,44,38,39,40,41,48,49,47,50,46,7,8,3,4,2,6,9,5,51,10,29,11,1,45,28,30,12,22,18,14,16,13,17,33,19,15,20,31,27,21,52,24,25,23,26,32,34,53,35,36,69,54,59,55,60,58,56,57,66,65,62,63,61,64,67,68/E:(2,3,4)(5,6,7,8)(14,15)(16,17)(52,53)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;s50;s26;s42s43s44s52;t1;d12s22;s23s28s51;s26s30s31;s24s32;s25s45;s27s52;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;s50;s51;s51;s52;s58;s59;s60;s66;/rC:-3.6419,9.2414,0;-4.5029,7.735,0;13.6447,-5.3536,0;13.8298,-7.0787,0;.868,-.4979,0;;12.6452,-5.4609,0;12.8304,-7.186,0;-4.4956,6.735,0;.868,1.5137,0;-2.7605,6.7427,0;16.7046,-5.395,0;-3.6346,8.2414,0;14.2319,-6.1631,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;12.233,-6.3776,0;-3.6289,6.2363,0;-2.759,7.7478,0;15.2262,-6.0564,0;15.8947,-6.8001,0;2.6938,-.3126,0;-1.5181,1.8764,0;9.6549,-5.7833,0;6.4201,-4.9976,0;6.286,-3.4976,0;2.6938,1.3168,0;8.1269,-6.9472,0;6.5134,-6.7822,0;7.9149,-5.97,0;-2.3885,3.3739,0;7.2603,-7.4494,0;-2.7585,4.7388,0;-1.891,4.2413,0;-3.256,3.8713,0;15.6873,-7.7784,0;-1.0204,5.7594,0;-.3729,3.3707,0;-4.1265,2.3532,0;-4.774,4.7419,0;3.4201,-4.9978,0;4.4202,-5.9977,0;4.42,-3.9977,0;11.2387,-6.4843,0;6.286,-2.4976,0;6.2859,-1.4976,0;6.2859,-.4976,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;5.4201,-4.9977,0;4.4201,-4.9977,0;-3.6492,10.2414,0;16.8088,-6.3912,0;3.2858,.5022,0;6.9201,-5.8636,0;-1.521,2.8764,0;10.2444,-6.591,0;5.42,-3.9977,0;3.0028,-1.2637,0;-2.3827,1.3739,0;10.0596,-4.8689,0;6.92,-4.1316,0;7.1521,-3.9976,0;5.9636,-8.6245,0;-3.626,5.2363,0;15.7218,-5.1876,0;-1.8952,8.2516,0;-4.9374,7.9825,0;13.8477,-4.8967,0;14.1252,-7.4822,0;.8677,-.9979,0;-.4327,-.2506,0;12.3517,-5.0562,0;12.6294,-7.6438,0;-4.9276,6.4831,0;.868,2.0137,0;-2.3272,6.4933,0;17.076,-5.0602,0;2.4905,1.7736,0;3.1268,1.5668,0;8.3314,-7.4035,0;8.6019,-6.7911,0;6.0797,-6.5333,0;6.2208,-7.1876,0;7.9148,-5.47,0;-2.6372,2.9401,0;7.5552,-7.8532,0;-2.5097,5.1726,0;16.1764,-7.8821,0;15.1982,-7.6747,0;15.5836,-8.2675,0;-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;3.4201,-4.4978,0;3.4201,-5.4978,0;2.9201,-4.9978,0;4.9202,-5.9977,0;3.9202,-5.9978,0;4.4202,-6.4977,0;4.92,-3.9977,0;3.92,-3.9978,0;4.42,-3.4977,0;11.1854,-5.9872,0;11.2921,-6.9815,0;5.786,-2.4977,0;6.786,-2.4976,0;5.7859,-1.4977,0;6.7859,-1.4976,0;5.7859,-.4977,0;6.7859,-.4976,0;6.7858,.5024,0;6.2858,1.0024,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,.0023,0;4.2858,1.0023,0;5.4201,-5.4977,0;-1.0887,3.1276,0;10.0421,-7.0482,0;4.987,-3.7477,0;6.0691,-9.1132,0;

Duplicates CHEMBL5193987

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193987.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193987.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193987.sdf

Formula	C₅₃H₆₄ClN₇O₇S
MW	978.64
InChIKey	KQCJGUIXVGRIMQ-PYSFSVTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	69
Number_Rings	7
Number_Bonds	139
Rotat_Bonds	23
Unbranched_Chain	6
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	7.61
logP	9.01948
PSA	222.3
MR	274.938
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.73556
PM7_Total_Energy_ev	-11189.22
PM7_Electronic_Energy_ev	-168382.68755
PM7_Dipole_Debye	12.62037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	761.35
PM7_COSMO_Volue_cubic_ang	1245.35
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	3.0183613531975033
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[7-[[(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]-7-oxo-heptyl]-1-oxo-isoindoline-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)CN(C4=O)CCCCCCC(=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)CCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C53H64ClN7O7S/c1-31-43(69-30-57-31)33-16-14-32(15-17-33)27-56-46(65)41-24-37(62)29-61(41)48(67)44(51(2,3)4)58-42(63)13-11-9-10-12-22-60-28-36-23-34(19-21-39(36)47(60)66)45(64)59-49-52(5,6)50(53(49,7)8)68-38-20-18-35(26-55)40(54)25-38/h14-21,23,25,30,37,41,44,49-50,62H,9-13,22,24,27-29H2,1-8H3,(H,56,65)(H,58,63)(H,59,64)/f/h56,58-59H
InChI_3D	1S/C53H64ClN7O7S/c1-31-43(69-30-57-31)33-16-14-32(15-17-33)27-56-46(65)41-24-37(62)29-61(41)48(67)44(51(2,3)4)58-42(63)13-11-9-10-12-22-60-28-36-23-34(19-21-39(36)47(60)66)45(64)59-49-52(5,6)50(53(49,7)8)68-38-20-18-35(26-55)40(54)25-38/h14-21,23,25,30,37,41,44,49-50,62H,9-13,22,24,27-29H2,1-8H3,(H,56,65)(H,58,63)(H,59,64)/t37-,41+,44-,49-,50-/m1/s1
AuxInfo	1/1/N:37,42,43,44,38,39,40,41,48,49,47,50,46,7,8,3,4,2,6,9,5,51,10,29,11,1,45,28,30,12,22,18,14,16,13,17,33,19,15,20,31,27,21,52,24,25,23,26,32,34,53,35,36,69,54,59,55,60,58,56,57,66,65,62,63,61,64,67,68/E:(2,3,4)(5,6,7,8)(14,15)(16,17)(52,53)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;s50;s26;s42s43s44s52;t1;d12s22;s23s28s51;s26s30s31;s24s32;s25s45;s27s52;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;s50;s51;s51;s52;s58;s59;s60;s66;/rC:-3.6419,9.2414,0;-4.5029,7.735,0;13.6447,-5.3536,0;13.8298,-7.0787,0;.868,-.4979,0;;12.6452,-5.4609,0;12.8304,-7.186,0;-4.4956,6.735,0;.868,1.5137,0;-2.7605,6.7427,0;16.7046,-5.395,0;-3.6346,8.2414,0;14.2319,-6.1631,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;12.233,-6.3776,0;-3.6289,6.2363,0;-2.759,7.7478,0;15.2262,-6.0564,0;15.8947,-6.8001,0;2.6938,-.3126,0;-1.5181,1.8764,0;9.6549,-5.7833,0;6.4201,-4.9976,0;6.286,-3.4976,0;2.6938,1.3168,0;8.1269,-6.9472,0;6.5134,-6.7822,0;7.9149,-5.97,0;-2.3885,3.3739,0;7.2603,-7.4494,0;-2.7585,4.7388,0;-1.891,4.2413,0;-3.256,3.8713,0;15.6873,-7.7784,0;-1.0204,5.7594,0;-.3729,3.3707,0;-4.1265,2.3532,0;-4.774,4.7419,0;3.4201,-4.9978,0;4.4202,-5.9977,0;4.42,-3.9977,0;11.2387,-6.4843,0;6.286,-2.4976,0;6.2859,-1.4976,0;6.2859,-.4976,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;5.4201,-4.9977,0;4.4201,-4.9977,0;-3.6492,10.2414,0;16.8088,-6.3912,0;3.2858,.5022,0;6.9201,-5.8636,0;-1.521,2.8764,0;10.2444,-6.591,0;5.42,-3.9977,0;3.0028,-1.2637,0;-2.3827,1.3739,0;10.0596,-4.8689,0;6.92,-4.1316,0;7.1521,-3.9976,0;5.9636,-8.6245,0;-3.626,5.2363,0;15.7218,-5.1876,0;-1.8952,8.2516,0;-4.9374,7.9825,0;13.8477,-4.8967,0;14.1252,-7.4822,0;.8677,-.9979,0;-.4327,-.2506,0;12.3517,-5.0562,0;12.6294,-7.6438,0;-4.9276,6.4831,0;.868,2.0137,0;-2.3272,6.4933,0;17.076,-5.0602,0;2.4905,1.7736,0;3.1268,1.5668,0;8.3314,-7.4035,0;8.6019,-6.7911,0;6.0797,-6.5333,0;6.2208,-7.1876,0;7.9148,-5.47,0;-2.6372,2.9401,0;7.5552,-7.8532,0;-2.5097,5.1726,0;16.1764,-7.8821,0;15.1982,-7.6747,0;15.5836,-8.2675,0;-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;3.4201,-4.4978,0;3.4201,-5.4978,0;2.9201,-4.9978,0;4.9202,-5.9977,0;3.9202,-5.9978,0;4.4202,-6.4977,0;4.92,-3.9977,0;3.92,-3.9978,0;4.42,-3.4977,0;11.1854,-5.9872,0;11.2921,-6.9815,0;5.786,-2.4977,0;6.786,-2.4976,0;5.7859,-1.4977,0;6.7859,-1.4976,0;5.7859,-.4977,0;6.7859,-.4976,0;6.7858,.5024,0;6.2858,1.0024,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,.0023,0;4.2858,1.0023,0;5.4201,-5.4977,0;-1.0887,3.1276,0;10.0421,-7.0482,0;4.987,-3.7477,0;6.0691,-9.1132,0;
Duplicates	CHEMBL5193987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193987.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193987.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193987.sdf