CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194509_s0_p0 (2537124)

Formula C₄₂H₄₇ClN₈O₇

MW 811.34

InChIKey CLCWVSFCPNMSAR-WFSYQJDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 14

Unbranched_Chain 6

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 4.44

logP 5.04668

PSA 187.16

MR 227.792

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.31341

PM7_Total_Energy_ev -9615.86961

PM7_Electronic_Energy_ev -118595.86327

PM7_Dipole_Debye 11.78181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 696.8

PM7_COSMO_Volue_cubic_ang 968.04

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 3.880192261484099

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

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3cnc(nc3)N4CCN(CC4)CCCCCOc5ccc6c(c5)C(=O)N(C6=O)C7C(=O)NC(=O)CC7)(C)C

Canonical_SMILES N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1cnc(nc1)N1CCN(CC1)CCCCCOc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)/f/h47-48H

InChI_3D 1S/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)/t32-,38-,39-/m0/s1

AuxInfo 1/1/N:34,35,36,37,38,39,40,2,4,5,3,24,23,41,27,28,25,26,42,6,7,1,8,9,10,13,14,15,11,12,16,29,20,22,21,18,19,30,31,17,32,33,58,43,44,45,46,50,49,47,48,53,55,54,51,52,57,56/E:(1,2,3,4)(15,16)(17,18)(23,24)(41,42)(45,46)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;;;s1s2;s3;s6d11;d8s9;s5d6;s4d7;s7d10;;s11;s12;;;s13;s20;s23;;;s25;s26;s21s24;;;s30s31;s30s31;s32;s32;s33;s33;;s38;s38;s39;s40;t1;s8d17;d9s17;s20s21;s17s25s26;s18s19s29;s27s28s41;s22s30;d18;d19;d20;d21;d22;s15s31;s14s42;s16;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s50;/rC:-16.1172,.8438,0;-16.1197,-.8912,0;.868,.5079,0;-15.6184,-1.7565,0;;.868,-1.5037,0;-14.1145,-.8911,0;-8.375,-5.3806,0;-8.3726,-3.6455,0;-15.6159,-.0214,0;1.736,0,0;1.736,-1.0071,0;-8.8762,-4.5094,0;0,-1.0058,0;-14.6184,-1.7609,0;-14.6107,-.0169,0;-6.8713,-4.5154,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-9.8762,-4.5065,0;5.626,1.128,0;4.863,.4815,0;-5.3749,-3.6459,0;-5.3725,-5.3807,0;-4.3698,-3.6445,0;-4.3674,-5.3793,0;5.0358,-.5035,0;-12.1237,-3.6341,0;-13.1209,-2.6312,0;-12.1209,-2.6341,0;-13.1237,-3.6312,0;-12.1158,-.8841,0;-11.1209,-2.6369,0;-13.1288,-5.3812,0;-14.8737,-3.6262,0;-.8611,-4.507,0;-1.8611,-4.5084,0;-.8625,-3.507,0;-2.8611,-4.5098,0;-.8639,-2.507,0;-16.6185,1.7091,0;-7.3701,-5.3879,0;-7.3726,-3.6442,0;6.7536,-.2023,0;-5.8713,-4.514,0;3.2858,-.5036,0;-3.8611,-4.5112,0;-10.3737,-3.6391,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-10.3787,-5.3711,0;-14.1209,-2.6283,0;-.8653,-1.507,0;-14.1095,.8484,0;-16.6197,-.8912,0;.868,1.0079,0;-15.869,-2.1892,0;-.4337,.2487,0;.8677,-2.0037,0;-13.6145,-.8932,0;-8.6269,-5.8125,0;-8.6219,-3.2121,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-5.8453,-3.4765,0;-5.2893,-3.1533,0;-5.2854,-5.8731,0;-5.8424,-5.5515,0;-4.4583,-3.1524,0;-3.9009,-3.4711,0;-3.898,-5.5515,0;-4.4545,-5.8717,0;4.9495,-.996,0;-12.1252,-4.1341,0;-13.1194,-2.1312,0;-12.6158,-.8826,0;-11.6158,-.8855,0;-12.1144,-.3841,0;-11.1194,-2.1369,0;-11.1223,-3.1369,0;-10.6209,-2.6384,0;-12.6288,-5.3826,0;-13.6288,-5.3797,0;-13.1302,-5.8812,0;-14.8752,-4.1262,0;-14.8723,-3.1262,0;-15.3737,-3.6247,0;-.3611,-4.5063,0;-.8604,-5.007,0;-1.8604,-5.0084,0;-1.8618,-4.0084,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-2.8604,-5.0098,0;-2.8618,-4.0098,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;7.2238,-.3724,0;-10.1225,-3.2068,0;

Duplicates CHEMBL5194509_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p0.sdf

Formula	C₄₂H₄₇ClN₈O₇
MW	811.34
InChIKey	CLCWVSFCPNMSAR-WFSYQJDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	14
Unbranched_Chain	6
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	4.44
logP	5.04668
PSA	187.16
MR	227.792
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.31341
PM7_Total_Energy_ev	-9615.86961
PM7_Electronic_Energy_ev	-118595.86327
PM7_Dipole_Debye	11.78181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	696.8
PM7_COSMO_Volue_cubic_ang	968.04
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	3.880192261484099
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[4-[5-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]oxypentyl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3cnc(nc3)N4CCN(CC4)CCCCCOc5ccc6c(c5)C(=O)N(C6=O)C7C(=O)NC(=O)CC7)(C)C
Canonical_SMILES	N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1cnc(nc1)N1CCN(CC1)CCCCCOc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)/f/h47-48H
InChI_3D	1S/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)/t32-,38-,39-/m0/s1
AuxInfo	1/1/N:34,35,36,37,38,39,40,2,4,5,3,24,23,41,27,28,25,26,42,6,7,1,8,9,10,13,14,15,11,12,16,29,20,22,21,18,19,30,31,17,32,33,58,43,44,45,46,50,49,47,48,53,55,54,51,52,57,56/E:(1,2,3,4)(15,16)(17,18)(23,24)(41,42)(45,46)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;;;s1s2;s3;s6d11;d8s9;s5d6;s4d7;s7d10;;s11;s12;;;s13;s20;s23;;;s25;s26;s21s24;;;s30s31;s30s31;s32;s32;s33;s33;;s38;s38;s39;s40;t1;s8d17;d9s17;s20s21;s17s25s26;s18s19s29;s27s28s41;s22s30;d18;d19;d20;d21;d22;s15s31;s14s42;s16;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s50;/rC:-16.1172,.8438,0;-16.1197,-.8912,0;.868,.5079,0;-15.6184,-1.7565,0;;.868,-1.5037,0;-14.1145,-.8911,0;-8.375,-5.3806,0;-8.3726,-3.6455,0;-15.6159,-.0214,0;1.736,0,0;1.736,-1.0071,0;-8.8762,-4.5094,0;0,-1.0058,0;-14.6184,-1.7609,0;-14.6107,-.0169,0;-6.8713,-4.5154,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-9.8762,-4.5065,0;5.626,1.128,0;4.863,.4815,0;-5.3749,-3.6459,0;-5.3725,-5.3807,0;-4.3698,-3.6445,0;-4.3674,-5.3793,0;5.0358,-.5035,0;-12.1237,-3.6341,0;-13.1209,-2.6312,0;-12.1209,-2.6341,0;-13.1237,-3.6312,0;-12.1158,-.8841,0;-11.1209,-2.6369,0;-13.1288,-5.3812,0;-14.8737,-3.6262,0;-.8611,-4.507,0;-1.8611,-4.5084,0;-.8625,-3.507,0;-2.8611,-4.5098,0;-.8639,-2.507,0;-16.6185,1.7091,0;-7.3701,-5.3879,0;-7.3726,-3.6442,0;6.7536,-.2023,0;-5.8713,-4.514,0;3.2858,-.5036,0;-3.8611,-4.5112,0;-10.3737,-3.6391,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-10.3787,-5.3711,0;-14.1209,-2.6283,0;-.8653,-1.507,0;-14.1095,.8484,0;-16.6197,-.8912,0;.868,1.0079,0;-15.869,-2.1892,0;-.4337,.2487,0;.8677,-2.0037,0;-13.6145,-.8932,0;-8.6269,-5.8125,0;-8.6219,-3.2121,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-5.8453,-3.4765,0;-5.2893,-3.1533,0;-5.2854,-5.8731,0;-5.8424,-5.5515,0;-4.4583,-3.1524,0;-3.9009,-3.4711,0;-3.898,-5.5515,0;-4.4545,-5.8717,0;4.9495,-.996,0;-12.1252,-4.1341,0;-13.1194,-2.1312,0;-12.6158,-.8826,0;-11.6158,-.8855,0;-12.1144,-.3841,0;-11.1194,-2.1369,0;-11.1223,-3.1369,0;-10.6209,-2.6384,0;-12.6288,-5.3826,0;-13.6288,-5.3797,0;-13.1302,-5.8812,0;-14.8752,-4.1262,0;-14.8723,-3.1262,0;-15.3737,-3.6247,0;-.3611,-4.5063,0;-.8604,-5.007,0;-1.8604,-5.0084,0;-1.8618,-4.0084,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-2.8604,-5.0098,0;-2.8618,-4.0098,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;7.2238,-.3724,0;-10.1225,-3.2068,0;
Duplicates	CHEMBL5194509_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p0.sdf