CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198939 (2541891)

Formula C₅₂H₆₂ClN₇O₉S

MW 996.62

InChIKey YJVLCRIJDLFAGP-LROWYFKENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 138

Rotat_Bonds 24

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 5.26

logP 7.10218

PSA 240.76

MR 272.301

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.24339

PM7_Total_Energy_ev -11628.60728

PM7_Electronic_Energy_ev -174894.95432

PM7_Dipole_Debye 4.87742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 757.08

PM7_COSMO_Volue_cubic_ang 1226.51

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 3.1731235931259834

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

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

InChI 1/C52H62ClN7O9S/c1-30-42(70-29-56-30)32-11-9-31(10-12-32)25-55-45(64)40-22-36(61)27-60(40)47(66)43(50(2,3)4)57-41(62)28-68-20-19-67-18-17-59-26-35-21-33(14-16-38(35)46(59)65)44(63)58-48-51(5,6)49(52(48,7)8)69-37-15-13-34(24-54)39(53)23-37/h9-16,21,23,29,36,40,43,48-49,61H,17-20,22,25-28H2,1-8H3,(H,55,64)(H,57,62)(H,58,63)/f/h55,57-58H

InChI_3D 1S/C52H62ClN7O9S/c1-30-42(70-29-56-30)32-11-9-31(10-12-32)25-55-45(64)40-22-36(61)27-60(40)47(66)43(50(2,3)4)57-41(62)28-68-20-19-67-18-17-59-26-35-21-33(14-16-38(35)46(59)65)44(63)58-48-51(5,6)49(52(48,7)8)69-37-15-13-34(24-54)39(53)23-37/h9-16,21,23,29,36,40,43,48-49,61H,17-20,22,25-28H2,1-8H3,(H,55,64)(H,57,62)(H,58,63)/t36-,40+,43-,48-,49-/m1/s1

AuxInfo 1/1/N:37,42,43,44,38,39,40,41,7,8,3,4,2,6,9,5,47,48,50,49,10,29,11,1,45,28,30,46,12,22,18,14,16,13,17,33,19,15,20,31,27,21,51,24,25,23,26,32,34,52,35,36,70,53,58,54,59,57,55,56,65,64,61,62,60,63,68,67,66,69/E:(2,3,4)(5,6,7,8)(9,10)(11,12)(51,52)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s47;;s49;s26;s42s43s44s51;t1;d12s22;s23s28s47;s26s30s31;s24s32;s25s45;s27s51;d23;d24;d25;d26;d27;s33;s19s34;s46s49;s48s50;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;s57;s58;s59;s65;/rC:-3.6419,9.2414,0;-4.5029,7.735,0;12.6451,-7.3566,0;12.46,-5.6315,0;.868,-.4979,0;;11.6457,-7.4639,0;11.4605,-5.7388,0;-4.4956,6.735,0;.868,1.5137,0;-2.7605,6.7427,0;15.5199,-5.6729,0;-3.6346,8.2414,0;13.0472,-6.441,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;11.0483,-6.6555,0;-3.6289,6.2363,0;-2.759,7.7478,0;14.0415,-6.3343,0;14.71,-7.078,0;2.6938,-.3126,0;-1.5181,1.8764,0;8.655,-7.7834,0;5.4202,-6.9977,0;5.2862,-5.4977,0;2.6938,1.3168,0;7.127,-8.9473,0;5.5135,-8.7822,0;6.915,-7.9701,0;-2.3885,3.3739,0;6.2605,-9.4494,0;-2.7585,4.7388,0;-1.891,4.2413,0;-3.256,3.8713,0;14.5026,-8.0563,0;-1.0204,5.7594,0;-.3729,3.3707,0;-4.1265,2.3532,0;-4.774,4.7419,0;2.4202,-6.9979,0;3.4202,-5.9978,0;3.4203,-7.9978,0;10.054,-6.7622,0;5.2861,-4.4977,0;4.2858,.5023,0;5.2858,.5023,0;5.286,-2.4977,0;5.2859,-1.4977,0;4.4202,-6.9977,0;3.4202,-6.9978,0;-3.6492,10.2414,0;15.6241,-6.6691,0;3.2858,.5022,0;5.9203,-7.8637,0;-1.521,2.8764,0;9.0597,-6.8689,0;4.4202,-5.9977,0;3.0028,-1.2637,0;-2.3827,1.3739,0;9.2445,-8.5911,0;5.9202,-6.1316,0;6.1522,-5.9976,0;4.9637,-10.6245,0;-3.626,5.2363,0;5.286,-3.4977,0;5.2859,-.4977,0;14.5371,-5.4655,0;-1.8952,8.2516,0;-4.9374,7.9825,0;12.9405,-7.7601,0;12.663,-5.1746,0;.8677,-.9979,0;-.4327,-.2506,0;11.4447,-7.9217,0;11.167,-5.3341,0;-4.9276,6.4831,0;.868,2.0137,0;-2.3272,6.4933,0;15.8913,-5.3381,0;2.4905,1.7736,0;3.1268,1.5668,0;7.3315,-9.4036,0;7.602,-8.7912,0;5.0798,-8.5334,0;5.2209,-9.1877,0;6.9149,-7.4701,0;-2.6372,2.9401,0;6.5553,-9.8532,0;-2.5097,5.1726,0;14.9917,-8.16,0;14.0135,-7.9526,0;14.3989,-8.5454,0;-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;2.4202,-7.4979,0;2.4202,-6.4979,0;1.9202,-6.9979,0;2.9202,-5.9978,0;3.9202,-5.9978,0;3.4201,-5.4978,0;3.9203,-7.9978,0;2.9203,-7.9978,0;3.4203,-8.4978,0;10.1074,-7.2594,0;10.0007,-6.2651,0;4.7861,-4.4977,0;5.7861,-4.4977,0;4.2858,.0023,0;4.2858,1.0023,0;5.7858,.5023,0;5.2858,1.0023,0;5.786,-2.4977,0;4.786,-2.4977,0;4.7859,-1.4977,0;5.7859,-1.4977,0;4.4202,-7.4977,0;-1.0887,3.1276,0;8.7649,-6.4651,0;3.9871,-5.7478,0;5.0692,-11.1133,0;

Duplicates CHEMBL5198939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198939.sdf

Formula	C₅₂H₆₂ClN₇O₉S
MW	996.62
InChIKey	YJVLCRIJDLFAGP-LROWYFKENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	138
Rotat_Bonds	24
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	5.26
logP	7.10218
PSA	240.76
MR	272.301
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.24339
PM7_Total_Energy_ev	-11628.60728
PM7_Electronic_Energy_ev	-174894.95432
PM7_Dipole_Debye	4.87742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	757.08
PM7_COSMO_Volue_cubic_ang	1226.51
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	3.1731235931259834
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[2-[2-[2-[[(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]-2-oxo-ethoxy]ethoxy]ethyl]-1-oxo-isoindoline-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)CN(C4=O)CCOCCOCC(=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)CCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C52H62ClN7O9S/c1-30-42(70-29-56-30)32-11-9-31(10-12-32)25-55-45(64)40-22-36(61)27-60(40)47(66)43(50(2,3)4)57-41(62)28-68-20-19-67-18-17-59-26-35-21-33(14-16-38(35)46(59)65)44(63)58-48-51(5,6)49(52(48,7)8)69-37-15-13-34(24-54)39(53)23-37/h9-16,21,23,29,36,40,43,48-49,61H,17-20,22,25-28H2,1-8H3,(H,55,64)(H,57,62)(H,58,63)/f/h55,57-58H
InChI_3D	1S/C52H62ClN7O9S/c1-30-42(70-29-56-30)32-11-9-31(10-12-32)25-55-45(64)40-22-36(61)27-60(40)47(66)43(50(2,3)4)57-41(62)28-68-20-19-67-18-17-59-26-35-21-33(14-16-38(35)46(59)65)44(63)58-48-51(5,6)49(52(48,7)8)69-37-15-13-34(24-54)39(53)23-37/h9-16,21,23,29,36,40,43,48-49,61H,17-20,22,25-28H2,1-8H3,(H,55,64)(H,57,62)(H,58,63)/t36-,40+,43-,48-,49-/m1/s1
AuxInfo	1/1/N:37,42,43,44,38,39,40,41,7,8,3,4,2,6,9,5,47,48,50,49,10,29,11,1,45,28,30,46,12,22,18,14,16,13,17,33,19,15,20,31,27,21,51,24,25,23,26,32,34,52,35,36,70,53,58,54,59,57,55,56,65,64,61,62,60,63,68,67,66,69/E:(2,3,4)(5,6,7,8)(9,10)(11,12)(51,52)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s47;;s49;s26;s42s43s44s51;t1;d12s22;s23s28s47;s26s30s31;s24s32;s25s45;s27s51;d23;d24;d25;d26;d27;s33;s19s34;s46s49;s48s50;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;s57;s58;s59;s65;/rC:-3.6419,9.2414,0;-4.5029,7.735,0;12.6451,-7.3566,0;12.46,-5.6315,0;.868,-.4979,0;;11.6457,-7.4639,0;11.4605,-5.7388,0;-4.4956,6.735,0;.868,1.5137,0;-2.7605,6.7427,0;15.5199,-5.6729,0;-3.6346,8.2414,0;13.0472,-6.441,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;11.0483,-6.6555,0;-3.6289,6.2363,0;-2.759,7.7478,0;14.0415,-6.3343,0;14.71,-7.078,0;2.6938,-.3126,0;-1.5181,1.8764,0;8.655,-7.7834,0;5.4202,-6.9977,0;5.2862,-5.4977,0;2.6938,1.3168,0;7.127,-8.9473,0;5.5135,-8.7822,0;6.915,-7.9701,0;-2.3885,3.3739,0;6.2605,-9.4494,0;-2.7585,4.7388,0;-1.891,4.2413,0;-3.256,3.8713,0;14.5026,-8.0563,0;-1.0204,5.7594,0;-.3729,3.3707,0;-4.1265,2.3532,0;-4.774,4.7419,0;2.4202,-6.9979,0;3.4202,-5.9978,0;3.4203,-7.9978,0;10.054,-6.7622,0;5.2861,-4.4977,0;4.2858,.5023,0;5.2858,.5023,0;5.286,-2.4977,0;5.2859,-1.4977,0;4.4202,-6.9977,0;3.4202,-6.9978,0;-3.6492,10.2414,0;15.6241,-6.6691,0;3.2858,.5022,0;5.9203,-7.8637,0;-1.521,2.8764,0;9.0597,-6.8689,0;4.4202,-5.9977,0;3.0028,-1.2637,0;-2.3827,1.3739,0;9.2445,-8.5911,0;5.9202,-6.1316,0;6.1522,-5.9976,0;4.9637,-10.6245,0;-3.626,5.2363,0;5.286,-3.4977,0;5.2859,-.4977,0;14.5371,-5.4655,0;-1.8952,8.2516,0;-4.9374,7.9825,0;12.9405,-7.7601,0;12.663,-5.1746,0;.8677,-.9979,0;-.4327,-.2506,0;11.4447,-7.9217,0;11.167,-5.3341,0;-4.9276,6.4831,0;.868,2.0137,0;-2.3272,6.4933,0;15.8913,-5.3381,0;2.4905,1.7736,0;3.1268,1.5668,0;7.3315,-9.4036,0;7.602,-8.7912,0;5.0798,-8.5334,0;5.2209,-9.1877,0;6.9149,-7.4701,0;-2.6372,2.9401,0;6.5553,-9.8532,0;-2.5097,5.1726,0;14.9917,-8.16,0;14.0135,-7.9526,0;14.3989,-8.5454,0;-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;2.4202,-7.4979,0;2.4202,-6.4979,0;1.9202,-6.9979,0;2.9202,-5.9978,0;3.9202,-5.9978,0;3.4201,-5.4978,0;3.9203,-7.9978,0;2.9203,-7.9978,0;3.4203,-8.4978,0;10.1074,-7.2594,0;10.0007,-6.2651,0;4.7861,-4.4977,0;5.7861,-4.4977,0;4.2858,.0023,0;4.2858,1.0023,0;5.7858,.5023,0;5.2858,1.0023,0;5.786,-2.4977,0;4.786,-2.4977,0;4.7859,-1.4977,0;5.7859,-1.4977,0;4.4202,-7.4977,0;-1.0887,3.1276,0;8.7649,-6.4651,0;3.9871,-5.7478,0;5.0692,-11.1133,0;
Duplicates	CHEMBL5198939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198939.sdf