CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194152_s0_p7 (2536728)

Formula C₄₃H₄₉ClN₉O₆

MW 823.37

InChIKey YTTSDURRZKRRAZ-QMRWYVHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 59

Number_Rings 8

Number_Bonds 115

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.98

logP 4.99318

PSA 182.37

MR 237.291

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.46966

PM7_Total_Energy_ev -9649.98255

PM7_Electronic_Energy_ev -104021.6477

PM7_Dipole_Debye 33.62993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.606

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 793.41

PM7_COSMO_Volue_cubic_ang 963.26

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 10.606

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -7.369

PM7_Electronigativity_ev 7.369

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 8.38772953351869

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-ium-1-yl]methyl]-1-piperidyl]pyrimidine-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3cnc(nc3)N4CCC(CC4)C[NH+]5CCN(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)C[N@@H+]1CCN(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)/p+1/fC43H49ClN9O6/h48-50H/q+1

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)/p+1/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:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:-17.0775,-7.4282,0;-16.195,-8.9221,0;.868,.5079,0;;-15.3226,-9.4109,0;.868,-1.5037,0;-14.4702,-7.8995,0;-8.1263,-7.3363,0;-7.2481,-8.8327,0;-16.2051,-7.9169,0;1.736,0,0;1.736,-1.0071,0;-8.119,-8.3414,0;0,-1.0058,0;-14.4601,-8.9047,0;-15.3427,-7.4006,0;-6.3915,-7.3238,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-8.9808,-8.8488,0;5.626,1.128,0;4.863,.4815,0;-3.7837,-6.8074,0;-4.6577,-5.3086,0;-4.6521,-7.3138,0;-5.526,-5.815,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;5.0358,-.5035,0;-3.7909,-5.8074,0;-11.359,-9.2442,0;-12.7281,-8.8899,0;-11.8664,-8.3824,0;-12.2207,-9.7516,0;-12.7544,-6.8745,0;-11.0047,-7.875,0;-11.3328,-11.2596,0;-13.7287,-10.6395,0;-3.1979,-4.161,0;-17.95,-6.9395,0;-7.2625,-6.8226,0;-6.3843,-8.3289,0;6.7536,-.2023,0;-.8653,-1.507,0;-5.5276,-6.8201,0;3.2858,-.5036,0;-2.6048,-2.5146,0;-9.851,-8.3562,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-8.9722,-9.8487,0;-13.5898,-9.3973,0;-15.3528,-6.4006,0;-16.6251,-9.177,0;.868,1.0079,0;-.4337,.2487,0;-15.3176,-9.9108,0;.8677,-2.0037,0;-14.039,-7.6465,0;-8.5618,-7.0907,0;-7.2445,-9.3327,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-3.2919,-6.7176,0;-3.6102,-7.2764,0;-4.9803,-4.9267,0;-4.3372,-4.9249,0;-4.3283,-7.6948,0;-4.9703,-7.6994,0;-6.0184,-5.902,0;-5.6981,-5.3455,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;4.9495,-.996,0;-3.2981,-5.8917,0;-11.1053,-9.675,0;-12.9818,-8.459,0;-13.1852,-7.1282,0;-12.3235,-6.6208,0;-13.0081,-6.4436,0;-11.2584,-7.4442,0;-10.751,-8.3059,0;-10.5739,-7.6213,0;-10.9019,-11.0059,0;-11.7636,-11.5133,0;-11.0791,-11.6904,0;-13.475,-11.0704,0;-13.9824,-10.2087,0;-14.1596,-10.8932,0;-3.6683,-3.9916,0;-2.7274,-4.3304,0;7.2238,-.3724,0;-9.8553,-7.8562,0;-3.0972,-2.4275,0;

Duplicates CHEMBL5194152_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p7.sdf

Formula	C₄₃H₄₉ClN₉O₆
MW	823.37
InChIKey	YTTSDURRZKRRAZ-QMRWYVHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	59
Number_Rings	8
Number_Bonds	115
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.98
logP	4.99318
PSA	182.37
MR	237.291
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.46966
PM7_Total_Energy_ev	-9649.98255
PM7_Electronic_Energy_ev	-104021.6477
PM7_Dipole_Debye	33.62993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.606
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	793.41
PM7_COSMO_Volue_cubic_ang	963.26
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	10.606
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-7.369
PM7_Electronigativity_ev	7.369
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	8.38772953351869
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-ium-1-yl]methyl]-1-piperidyl]pyrimidine-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3cnc(nc3)N4CCC(CC4)C[NH+]5CCN(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)C[N@@H+]1CCN(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)/p+1/fC43H49ClN9O6/h48-50H/q+1
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)/p+1/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:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:-17.0775,-7.4282,0;-16.195,-8.9221,0;.868,.5079,0;;-15.3226,-9.4109,0;.868,-1.5037,0;-14.4702,-7.8995,0;-8.1263,-7.3363,0;-7.2481,-8.8327,0;-16.2051,-7.9169,0;1.736,0,0;1.736,-1.0071,0;-8.119,-8.3414,0;0,-1.0058,0;-14.4601,-8.9047,0;-15.3427,-7.4006,0;-6.3915,-7.3238,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-8.9808,-8.8488,0;5.626,1.128,0;4.863,.4815,0;-3.7837,-6.8074,0;-4.6577,-5.3086,0;-4.6521,-7.3138,0;-5.526,-5.815,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;5.0358,-.5035,0;-3.7909,-5.8074,0;-11.359,-9.2442,0;-12.7281,-8.8899,0;-11.8664,-8.3824,0;-12.2207,-9.7516,0;-12.7544,-6.8745,0;-11.0047,-7.875,0;-11.3328,-11.2596,0;-13.7287,-10.6395,0;-3.1979,-4.161,0;-17.95,-6.9395,0;-7.2625,-6.8226,0;-6.3843,-8.3289,0;6.7536,-.2023,0;-.8653,-1.507,0;-5.5276,-6.8201,0;3.2858,-.5036,0;-2.6048,-2.5146,0;-9.851,-8.3562,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-8.9722,-9.8487,0;-13.5898,-9.3973,0;-15.3528,-6.4006,0;-16.6251,-9.177,0;.868,1.0079,0;-.4337,.2487,0;-15.3176,-9.9108,0;.8677,-2.0037,0;-14.039,-7.6465,0;-8.5618,-7.0907,0;-7.2445,-9.3327,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-3.2919,-6.7176,0;-3.6102,-7.2764,0;-4.9803,-4.9267,0;-4.3372,-4.9249,0;-4.3283,-7.6948,0;-4.9703,-7.6994,0;-6.0184,-5.902,0;-5.6981,-5.3455,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;4.9495,-.996,0;-3.2981,-5.8917,0;-11.1053,-9.675,0;-12.9818,-8.459,0;-13.1852,-7.1282,0;-12.3235,-6.6208,0;-13.0081,-6.4436,0;-11.2584,-7.4442,0;-10.751,-8.3059,0;-10.5739,-7.6213,0;-10.9019,-11.0059,0;-11.7636,-11.5133,0;-11.0791,-11.6904,0;-13.475,-11.0704,0;-13.9824,-10.2087,0;-14.1596,-10.8932,0;-3.6683,-3.9916,0;-2.7274,-4.3304,0;7.2238,-.3724,0;-9.8553,-7.8562,0;-3.0972,-2.4275,0;
Duplicates	CHEMBL5194152_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194152_s0_p7.sdf