CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195337 (2538040)

Formula C₅₄H₆₆ClN₇O₇S

MW 992.67

InChIKey WBWCEEVOHAHGQV-FGYVUZIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 142

Rotat_Bonds 24

Unbranched_Chain 7

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 8.1

logP 9.40958

PSA 222.3

MR 279.745

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.8634

PM7_Total_Energy_ev -11339.22552

PM7_Electronic_Energy_ev -174945.04108

PM7_Dipole_Debye 10.29766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 771.61

PM7_COSMO_Volue_cubic_ang 1261.08

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 3.221518527607362

OPENEYE_Name ~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[8-[[(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]-8-oxo-octyl]-1-oxo-isoindoline-5-carboxamide

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

InChI 1/C54H66ClN7O7S/c1-32-44(70-31-58-32)34-17-15-33(16-18-34)28-57-47(66)42-25-38(63)30-62(42)49(68)45(52(2,3)4)59-43(64)14-12-10-9-11-13-23-61-29-37-24-35(20-22-40(37)48(61)67)46(65)60-50-53(5,6)51(54(50,7)8)69-39-21-19-36(27-56)41(55)26-39/h15-22,24,26,31,38,42,45,50-51,63H,9-14,23,25,28-30H2,1-8H3,(H,57,66)(H,59,64)(H,60,65)/f/h57,59-60H

InChI_3D 1S/C54H66ClN7O7S/c1-32-44(70-31-58-32)34-17-15-33(16-18-34)28-57-47(66)42-25-38(63)30-62(42)49(68)45(52(2,3)4)59-43(64)14-12-10-9-11-13-23-61-29-37-24-35(20-22-40(37)48(61)67)46(65)60-50-53(5,6)51(54(50,7)8)69-39-21-19-36(27-56)41(55)26-39/h15-22,24,26,31,38,42,45,50-51,63H,9-14,23,25,28-30H2,1-8H3,(H,57,66)(H,59,64)(H,60,65)/t38-,42+,45-,50-,51-/m1/s1

AuxInfo 1/1/N:37,42,43,44,38,39,40,41,49,48,50,47,51,46,7,8,3,4,2,6,9,5,52,10,29,11,1,45,28,30,12,22,18,14,16,13,17,33,19,15,20,31,27,21,53,24,25,23,26,32,34,54,35,36,70,55,60,56,61,59,57,58,67,66,63,64,62,65,68,69/E:(2,3,4)(5,6,7,8)(15,16)(17,18)(53,54)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;s26;s42s43s44s53;t1;d12s22;s23s28s52;s26s30s31;s24s32;s25s45;s27s53;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;s52;s53;s59;s60;s61;s67;/rC:-3.6419,9.2414,0;-4.5029,7.735,0;.9275,-4.3544,0;.7426,-6.0795,0;.868,-.4979,0;;1.927,-4.4615,0;1.7421,-6.1867,0;-4.4956,6.735,0;.868,1.5137,0;-2.7605,6.7427,0;-2.1324,-4.3961,0;-3.6346,8.2414,0;.3404,-5.1639,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.3393,-5.3782,0;-3.6289,6.2363,0;-2.759,7.7478,0;-.6539,-5.0573,0;-1.3223,-5.8012,0;2.6938,-.3126,0;-1.5181,1.8764,0;4.9174,-4.7836,0;8.1521,-3.9975,0;8.286,-2.4975,0;2.6938,1.3168,0;6.4455,-5.9473,0;8.059,-5.7821,0;6.6574,-4.9701,0;-2.3885,3.3739,0;7.3121,-6.4494,0;-2.7585,4.7388,0;-1.891,4.2413,0;-3.256,3.8713,0;-1.1148,-6.7794,0;-1.0204,5.7594,0;-.3729,3.3707,0;-4.1265,2.3532,0;-4.774,4.7419,0;10.1522,-4.9974,0;11.1521,-3.9973,0;10.152,-2.9974,0;3.3336,-5.4848,0;8.2859,-1.4975,0;8.2859,-.4975,0;8.2858,.5025,0;7.2858,.5024,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;9.1521,-3.9975,0;10.1521,-3.9974,0;-3.6492,10.2414,0;-2.2365,-5.3923,0;3.2858,.5022,0;7.6521,-4.8636,0;-1.521,2.8764,0;4.328,-5.5914,0;9.152,-2.9975,0;3.0028,-1.2637,0;-2.3827,1.3739,0;4.5126,-3.8692,0;7.652,-3.1315,0;7.42,-2.9976,0;8.609,-7.6243,0;-3.626,5.2363,0;-1.1496,-4.1886,0;-1.8952,8.2516,0;-4.9374,7.9825,0;.7244,-3.8975,0;.4473,-6.483,0;.8677,-.9979,0;-.4327,-.2506,0;2.2205,-4.0568,0;1.9431,-6.6444,0;-4.9276,6.4831,0;.868,2.0137,0;-2.3272,6.4933,0;-2.5038,-4.0614,0;2.4905,1.7736,0;3.1268,1.5668,0;6.2411,-6.4036,0;5.9705,-5.7913,0;8.4927,-5.5332,0;8.3516,-6.1875,0;6.6575,-4.4701,0;-2.6372,2.9401,0;7.0173,-6.8532,0;-2.5097,5.1726,0;-1.6039,-6.8832,0;-.6257,-6.6756,0;-1.011,-7.2685,0;-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;10.6522,-4.9974,0;9.6522,-4.9974,0;10.1522,-5.4974,0;11.1521,-4.4973,0;11.1521,-3.4973,0;11.6521,-3.9973,0;10.652,-2.9974,0;9.652,-2.9974,0;10.152,-2.4974,0;3.3869,-4.9876,0;3.2804,-5.9819,0;7.7859,-1.4975,0;8.7859,-1.4975,0;7.7859,-.4975,0;8.7859,-.4975,0;8.2858,1.0025,0;8.7858,.5025,0;7.2858,.0024,0;7.2858,1.0024,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,.0023,0;4.2858,1.0023,0;9.1521,-4.4975,0;-1.0887,3.1276,0;4.5304,-6.0486,0;9.585,-2.7474,0;8.5036,-8.1131,0;

Duplicates CHEMBL5195337

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195337.sdf

Formula	C₅₄H₆₆ClN₇O₇S
MW	992.67
InChIKey	WBWCEEVOHAHGQV-FGYVUZIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	142
Rotat_Bonds	24
Unbranched_Chain	7
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	8.1
logP	9.40958
PSA	222.3
MR	279.745
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.8634
PM7_Total_Energy_ev	-11339.22552
PM7_Electronic_Energy_ev	-174945.04108
PM7_Dipole_Debye	10.29766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	771.61
PM7_COSMO_Volue_cubic_ang	1261.08
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	3.221518527607362
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[8-[[(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]-8-oxo-octyl]-1-oxo-isoindoline-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3ccc4c(c3)CN(C4=O)CCCCCCCC(=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)CCCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C54H66ClN7O7S/c1-32-44(70-31-58-32)34-17-15-33(16-18-34)28-57-47(66)42-25-38(63)30-62(42)49(68)45(52(2,3)4)59-43(64)14-12-10-9-11-13-23-61-29-37-24-35(20-22-40(37)48(61)67)46(65)60-50-53(5,6)51(54(50,7)8)69-39-21-19-36(27-56)41(55)26-39/h15-22,24,26,31,38,42,45,50-51,63H,9-14,23,25,28-30H2,1-8H3,(H,57,66)(H,59,64)(H,60,65)/f/h57,59-60H
InChI_3D	1S/C54H66ClN7O7S/c1-32-44(70-31-58-32)34-17-15-33(16-18-34)28-57-47(66)42-25-38(63)30-62(42)49(68)45(52(2,3)4)59-43(64)14-12-10-9-11-13-23-61-29-37-24-35(20-22-40(37)48(61)67)46(65)60-50-53(5,6)51(54(50,7)8)69-39-21-19-36(27-56)41(55)26-39/h15-22,24,26,31,38,42,45,50-51,63H,9-14,23,25,28-30H2,1-8H3,(H,57,66)(H,59,64)(H,60,65)/t38-,42+,45-,50-,51-/m1/s1
AuxInfo	1/1/N:37,42,43,44,38,39,40,41,49,48,50,47,51,46,7,8,3,4,2,6,9,5,52,10,29,11,1,45,28,30,12,22,18,14,16,13,17,33,19,15,20,31,27,21,53,24,25,23,26,32,34,54,35,36,70,55,60,56,61,59,57,58,67,66,63,64,62,65,68,69/E:(2,3,4)(5,6,7,8)(15,16)(17,18)(53,54)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;s26;s42s43s44s53;t1;d12s22;s23s28s52;s26s30s31;s24s32;s25s45;s27s53;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;s52;s53;s59;s60;s61;s67;/rC:-3.6419,9.2414,0;-4.5029,7.735,0;.9275,-4.3544,0;.7426,-6.0795,0;.868,-.4979,0;;1.927,-4.4615,0;1.7421,-6.1867,0;-4.4956,6.735,0;.868,1.5137,0;-2.7605,6.7427,0;-2.1324,-4.3961,0;-3.6346,8.2414,0;.3404,-5.1639,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.3393,-5.3782,0;-3.6289,6.2363,0;-2.759,7.7478,0;-.6539,-5.0573,0;-1.3223,-5.8012,0;2.6938,-.3126,0;-1.5181,1.8764,0;4.9174,-4.7836,0;8.1521,-3.9975,0;8.286,-2.4975,0;2.6938,1.3168,0;6.4455,-5.9473,0;8.059,-5.7821,0;6.6574,-4.9701,0;-2.3885,3.3739,0;7.3121,-6.4494,0;-2.7585,4.7388,0;-1.891,4.2413,0;-3.256,3.8713,0;-1.1148,-6.7794,0;-1.0204,5.7594,0;-.3729,3.3707,0;-4.1265,2.3532,0;-4.774,4.7419,0;10.1522,-4.9974,0;11.1521,-3.9973,0;10.152,-2.9974,0;3.3336,-5.4848,0;8.2859,-1.4975,0;8.2859,-.4975,0;8.2858,.5025,0;7.2858,.5024,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;9.1521,-3.9975,0;10.1521,-3.9974,0;-3.6492,10.2414,0;-2.2365,-5.3923,0;3.2858,.5022,0;7.6521,-4.8636,0;-1.521,2.8764,0;4.328,-5.5914,0;9.152,-2.9975,0;3.0028,-1.2637,0;-2.3827,1.3739,0;4.5126,-3.8692,0;7.652,-3.1315,0;7.42,-2.9976,0;8.609,-7.6243,0;-3.626,5.2363,0;-1.1496,-4.1886,0;-1.8952,8.2516,0;-4.9374,7.9825,0;.7244,-3.8975,0;.4473,-6.483,0;.8677,-.9979,0;-.4327,-.2506,0;2.2205,-4.0568,0;1.9431,-6.6444,0;-4.9276,6.4831,0;.868,2.0137,0;-2.3272,6.4933,0;-2.5038,-4.0614,0;2.4905,1.7736,0;3.1268,1.5668,0;6.2411,-6.4036,0;5.9705,-5.7913,0;8.4927,-5.5332,0;8.3516,-6.1875,0;6.6575,-4.4701,0;-2.6372,2.9401,0;7.0173,-6.8532,0;-2.5097,5.1726,0;-1.6039,-6.8832,0;-.6257,-6.6756,0;-1.011,-7.2685,0;-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;10.6522,-4.9974,0;9.6522,-4.9974,0;10.1522,-5.4974,0;11.1521,-4.4973,0;11.1521,-3.4973,0;11.6521,-3.9973,0;10.652,-2.9974,0;9.652,-2.9974,0;10.152,-2.4974,0;3.3869,-4.9876,0;3.2804,-5.9819,0;7.7859,-1.4975,0;8.7859,-1.4975,0;7.7859,-.4975,0;8.7859,-.4975,0;8.2858,1.0025,0;8.7858,.5025,0;7.2858,.0024,0;7.2858,1.0024,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,.0023,0;4.2858,1.0023,0;9.1521,-4.4975,0;-1.0887,3.1276,0;4.5304,-6.0486,0;9.585,-2.7474,0;8.5036,-8.1131,0;
Duplicates	CHEMBL5195337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195337.sdf