CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194152_s0_p0 (2536727)

Formula C₄₃H₄₈ClN₉O₆

MW 822.36

InChIKey YTTSDURRZKRRAZ-GMPCDCHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 59

Number_Rings 8

Number_Bonds 114

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 15

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.98

logP 4.77898

PSA 181.17

MR 236.328

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.84246

PM7_Total_Energy_ev -9643.18561

PM7_Electronic_Energy_ev -103332.92824

PM7_Dipole_Debye 12.98692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 793.34

PM7_COSMO_Volue_cubic_ang 964.51

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 3.528078334226031

OPENEYE_Name ~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[4-[[4-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]piperazin-1-yl]methyl]-1-piperidyl]pyrimidine-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3cnc(nc3)N4CCC(CC4)CN5CCN(CC5)c6ccc7c(c6)C(=O)N(C7=O)C8C(=O)NC(=O)CC8)(C)C

Canonical_SMILES N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1cnc(nc1)N1CC[C@H](CC1)CN1CCN(CC1)c1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C43H48ClN9O6/c1-42(2)39(43(3,4)40(42)59-29-7-5-26(21-45)32(44)20-29)49-35(55)27-22-46-41(47-23-27)52-13-11-25(12-14-52)24-50-15-17-51(18-16-50)28-6-8-30-31(19-28)38(58)53(37(30)57)33-9-10-34(54)48-36(33)56/h5-8,19-20,22-23,25,33,39-40H,9-18,24H2,1-4H3,(H,49,55)(H,48,54,56)/f/h48-49H

InChI_3D 1S/C43H48ClN9O6/c1-42(2)39(43(3,4)40(42)59-29-7-5-26(21-45)32(44)20-29)49-35(55)27-22-46-41(47-23-27)52-13-11-25(12-14-52)24-50-15-17-51(18-16-50)28-6-8-30-31(19-28)38(58)53(37(30)57)33-9-10-34(54)48-36(33)56/h5-8,19-20,22-23,25,33,39-40H,9-18,24H2,1-4H3,(H,49,55)(H,48,54,56)/t33-,39-,40-/m0/s1

AuxInfo 1/1/N:39,40,41,42,2,4,5,3,24,23,25,26,27,28,31,32,29,30,6,7,1,8,9,43,34,10,13,14,15,11,12,16,33,20,22,21,18,19,35,36,17,37,38,59,44,45,46,47,52,51,48,49,50,55,57,56,53,54,58/E:(1,2,3,4)(11,12)(13,14)(15,16)(17,18)(22,23)(42,43)(46,47)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;;;;s1s2;s3;s6d11;d8s9;s4d6;s5d7;s7d10;;s11;s12;;;s13;s20;s23;;;s25;s26;;;s29;s30;s21s24;s25s26;;;s35s36;s35s36;s37;s37;s38;s38;s34;t1;s8d17;d9s17;s20s21;s14s29s30;s17s27s28;s18s19s33;s31s32s43;s22s35;d18;d19;d20;d21;d22;s15s36;s16;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s47;s52;/rC:-14.477,-14.2733,0;-12.848,-14.8707,0;.868,.5079,0;;-11.8633,-14.6965,0;.868,-1.5037,0;-12.1606,-12.9871,0;-5.7158,-8.4314,0;-7.3448,-7.8341,0;-13.4923,-14.0991,0;1.736,0,0;1.736,-1.0071,0;-6.706,-8.6035,0;0,-1.0058,0;-11.5163,-13.7586,0;-13.1518,-13.1534,0;-6.0128,-6.7222,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-7.0517,-9.5418,0;5.626,1.128,0;4.863,.4815,0;-5.9697,-4.0641,0;-4.3391,-4.6568,0;-6.3131,-5.0088,0;-4.6825,-5.6015,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;5.0358,-.5035,0;-4.9844,-3.8929,0;-8.642,-11.3539,0;-9.926,-11.9466,0;-9.5803,-11.0082,0;-8.9876,-12.2922,0;-11.2225,-10.4034,0;-9.2347,-10.0699,0;-7.3454,-12.8971,0;-9.3332,-13.2306,0;-3.4701,-3.0158,0;-15.4617,-14.4475,0;-5.3643,-7.4899,0;-7.0031,-6.8943,0;6.7536,-.2023,0;-.8653,-1.507,0;-5.6712,-5.7823,0;3.2858,-.5036,0;-2.6048,-2.5146,0;-8.0371,-9.7117,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-6.4118,-10.3103,0;-10.5308,-13.5888,0;-13.7928,-12.3858,0;-13.0195,-15.3404,0;.868,1.0079,0;-.4337,.2487,0;-11.5428,-15.0803,0;.8677,-2.0037,0;-11.987,-12.5181,0;-5.3964,-8.8161,0;-7.8374,-7.9197,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-5.969,-3.5641,0;-6.4621,-3.977,0;-3.9057,-4.9062,0;-4.0186,-4.273,0;-6.7457,-4.7582,0;-6.6358,-5.3907,0;-4.6803,-6.1015,0;-4.1899,-5.6872,0;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;4.9495,-.996,0;-5.1552,-3.423,0;-8.1728,-11.5267,0;-10.3952,-11.7738,0;-11.3953,-10.8726,0;-11.0497,-9.9342,0;-11.6917,-10.2306,0;-9.7039,-9.8971,0;-8.7655,-10.2427,0;-9.0619,-9.6007,0;-7.1726,-12.4279,0;-6.8763,-13.0699,0;-7.5183,-13.3663,0;-8.864,-13.4034,0;-9.8024,-13.0578,0;-9.506,-13.6998,0;-3.2195,-3.4484,0;-3.7207,-2.5831,0;7.2238,-.3724,0;-8.357,-9.3275,0;

Duplicates CHEMBL5194152_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p0.sdf

Formula	C₄₃H₄₈ClN₉O₆
MW	822.36
InChIKey	YTTSDURRZKRRAZ-GMPCDCHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	59
Number_Rings	8
Number_Bonds	114
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	15
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.98
logP	4.77898
PSA	181.17
MR	236.328
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.84246
PM7_Total_Energy_ev	-9643.18561
PM7_Electronic_Energy_ev	-103332.92824
PM7_Dipole_Debye	12.98692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	793.34
PM7_COSMO_Volue_cubic_ang	964.51
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	3.528078334226031
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[4-[[4-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]piperazin-1-yl]methyl]-1-piperidyl]pyrimidine-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3cnc(nc3)N4CCC(CC4)CN5CCN(CC5)c6ccc7c(c6)C(=O)N(C7=O)C8C(=O)NC(=O)CC8)(C)C
Canonical_SMILES	N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1cnc(nc1)N1CC[C@H](CC1)CN1CCN(CC1)c1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C43H48ClN9O6/c1-42(2)39(43(3,4)40(42)59-29-7-5-26(21-45)32(44)20-29)49-35(55)27-22-46-41(47-23-27)52-13-11-25(12-14-52)24-50-15-17-51(18-16-50)28-6-8-30-31(19-28)38(58)53(37(30)57)33-9-10-34(54)48-36(33)56/h5-8,19-20,22-23,25,33,39-40H,9-18,24H2,1-4H3,(H,49,55)(H,48,54,56)/f/h48-49H
InChI_3D	1S/C43H48ClN9O6/c1-42(2)39(43(3,4)40(42)59-29-7-5-26(21-45)32(44)20-29)49-35(55)27-22-46-41(47-23-27)52-13-11-25(12-14-52)24-50-15-17-51(18-16-50)28-6-8-30-31(19-28)38(58)53(37(30)57)33-9-10-34(54)48-36(33)56/h5-8,19-20,22-23,25,33,39-40H,9-18,24H2,1-4H3,(H,49,55)(H,48,54,56)/t33-,39-,40-/m0/s1
AuxInfo	1/1/N:39,40,41,42,2,4,5,3,24,23,25,26,27,28,31,32,29,30,6,7,1,8,9,43,34,10,13,14,15,11,12,16,33,20,22,21,18,19,35,36,17,37,38,59,44,45,46,47,52,51,48,49,50,55,57,56,53,54,58/E:(1,2,3,4)(11,12)(13,14)(15,16)(17,18)(22,23)(42,43)(46,47)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;;;;s1s2;s3;s6d11;d8s9;s4d6;s5d7;s7d10;;s11;s12;;;s13;s20;s23;;;s25;s26;;;s29;s30;s21s24;s25s26;;;s35s36;s35s36;s37;s37;s38;s38;s34;t1;s8d17;d9s17;s20s21;s14s29s30;s17s27s28;s18s19s33;s31s32s43;s22s35;d18;d19;d20;d21;d22;s15s36;s16;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s47;s52;/rC:-14.477,-14.2733,0;-12.848,-14.8707,0;.868,.5079,0;;-11.8633,-14.6965,0;.868,-1.5037,0;-12.1606,-12.9871,0;-5.7158,-8.4314,0;-7.3448,-7.8341,0;-13.4923,-14.0991,0;1.736,0,0;1.736,-1.0071,0;-6.706,-8.6035,0;0,-1.0058,0;-11.5163,-13.7586,0;-13.1518,-13.1534,0;-6.0128,-6.7222,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-7.0517,-9.5418,0;5.626,1.128,0;4.863,.4815,0;-5.9697,-4.0641,0;-4.3391,-4.6568,0;-6.3131,-5.0088,0;-4.6825,-5.6015,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;5.0358,-.5035,0;-4.9844,-3.8929,0;-8.642,-11.3539,0;-9.926,-11.9466,0;-9.5803,-11.0082,0;-8.9876,-12.2922,0;-11.2225,-10.4034,0;-9.2347,-10.0699,0;-7.3454,-12.8971,0;-9.3332,-13.2306,0;-3.4701,-3.0158,0;-15.4617,-14.4475,0;-5.3643,-7.4899,0;-7.0031,-6.8943,0;6.7536,-.2023,0;-.8653,-1.507,0;-5.6712,-5.7823,0;3.2858,-.5036,0;-2.6048,-2.5146,0;-8.0371,-9.7117,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-6.4118,-10.3103,0;-10.5308,-13.5888,0;-13.7928,-12.3858,0;-13.0195,-15.3404,0;.868,1.0079,0;-.4337,.2487,0;-11.5428,-15.0803,0;.8677,-2.0037,0;-11.987,-12.5181,0;-5.3964,-8.8161,0;-7.8374,-7.9197,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-5.969,-3.5641,0;-6.4621,-3.977,0;-3.9057,-4.9062,0;-4.0186,-4.273,0;-6.7457,-4.7582,0;-6.6358,-5.3907,0;-4.6803,-6.1015,0;-4.1899,-5.6872,0;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;4.9495,-.996,0;-5.1552,-3.423,0;-8.1728,-11.5267,0;-10.3952,-11.7738,0;-11.3953,-10.8726,0;-11.0497,-9.9342,0;-11.6917,-10.2306,0;-9.7039,-9.8971,0;-8.7655,-10.2427,0;-9.0619,-9.6007,0;-7.1726,-12.4279,0;-6.8763,-13.0699,0;-7.5183,-13.3663,0;-8.864,-13.4034,0;-9.8024,-13.0578,0;-9.506,-13.6998,0;-3.2195,-3.4484,0;-3.7207,-2.5831,0;7.2238,-.3724,0;-8.357,-9.3275,0;
Duplicates	CHEMBL5194152_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p0.sdf