CompChem-Database: details for selected entry

CHEMBL5194746_m1_p0 (2537378)

FormulaC56H85N3O8
MW928.3
InChIKeyHDLLTNLVXZKCMP-GGCBXABMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds157
Rotat_Bonds30
Unbranched_Chain21
Chiral_Centers6
ONatoms11
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.75
logP12.1704
PSA141.29
MR268.838
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-412.93626
PM7_Total_Energy_ev-10950.02849
PM7_Electronic_Energy_ev-167854.11296
PM7_Dipole_Debye1.59262
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.757
PM7_LUMO_Energy_ev0.268
PM7_COSMO_Area_square_ang803.27
PM7_COSMO_Volue_cubic_ang1252.36
PM7_Electron_Affinity_ev-0.268
PM7_Ionization_Energy_ev8.757
PM7_Energy_Gap_ev9.025
PM7_Global_Hardness_ev4.5125
PM7_Global_Softness_ev0.22160664819944598
PM7_Chemical_Potential_ev-4.2445
PM7_Electronigativity_ev4.2445
PM7_Back_Donation_Energy_ev-1.128125
PM7_Electrophilicity_ev1.9962083379501385
OPENEYE_Namemethyl (1~{S},4~{a}~{S},10~{a}~{R})-6-[4-[12-[3-[[(4~{b}~{S},8~{S},8~{a}~{R})-8-methoxycarbonyl-4~{b},8-dimethyl-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxycarbonylamino]propylamino]dodecylamino]butanoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)OC)C)C)OC(=O)CCCNCCCCCCCCCCCCNCCCNC(=O)Oc4ccc5c(c4)C6(CCCC(C6CC5)(C(=O)OC)C)C
Canonical_SMILESCOC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)CCCNCCCCCCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)OC)C
InChI1/C56H85N3O8/c1-53-30-18-32-55(3,50(61)64-5)47(53)28-24-41-22-26-43(39-45(41)53)66-49(60)21-17-36-57-34-15-13-11-9-7-8-10-12-14-16-35-58-37-20-38-59-52(63)67-44-27-23-42-25-29-48-54(2,46(42)40-44)31-19-33-56(48,4)51(62)65-6/h22-23,26-27,39-40,47-48,57-58H,7-21,24-25,28-38H2,1-6H3,(H,59,63)/f/h59H
InChI_3D1S/C56H85N3O8/c1-53-30-18-32-55(3,50(61)64-5)47(53)28-24-41-22-26-43(39-45(41)53)66-49(60)21-17-36-57-34-15-13-11-9-7-8-10-12-14-16-35-58-37-20-38-59-52(63)67-44-27-23-42-25-29-48-54(2,46(42)40-44)31-19-33-56(48,4)51(62)65-6/h22-23,26-27,39-40,47-48,57-58H,7-21,24-25,28-38H2,1-6H3,(H,59,63)/t47-,48-,53-,54-,55+,56+/m1/s1
AuxInfo1/1/N:33,34,35,36,37,38,41,42,43,44,45,46,47,48,49,50,40,21,22,51,39,1,2,17,18,3,4,19,20,23,24,25,26,53,54,52,56,55,5,6,7,8,11,12,9,10,27,28,15,13,14,16,29,30,31,32,58,59,57,62,60,61,63,66,67,64,65/F:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;s7;s8;s17;s18;;;s21;s22;s21;s22;s19;s20;s9s23s27;s10s24s28;s13s25s27;s14s26s28;s29;s30;s31;s32;;;s15;s39;;s41;s41;s42;s43;s44;s45;s46;s47;s48;;s40;s49;s50;s51;s51;s16s55;s52s53;s54s56;d13;d14;d15;d16;s11s15;s12s16;s13s37;s14s38;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s59;/rC:.5098,.866,0;-22.0139,-1.5959,0;;-21.0091,-1.6044,0;1.5058,-.8814,0;-20.9986,.1403,0;1.5098,.8605,0;-22.5092,-.7272,0;2.0078,-.0133,0;-22.0014,.141,0;.4981,-.8737,0;-20.5015,-.7362,0;6.1842,1.4479,0;-25.3551,3.0273,0;-1.0075,-1.7299,0;-19.0072,-1.612,0;2.0203,1.7335,0;-23.5205,-.7216,0;3.0288,1.7326,0;-24.0239,.1523,0;4.5328,-.9029,0;-22.4935,2.7725,0;3.5212,-.8973,0;-21.9926,1.8937,0;5.0414,-.0275,0;-23.5059,2.7753,0;3.5288,.8513,0;-23.5107,1.0259,0;3.0202,-.024,0;-22.4984,1.0231,0;4.5383,.8534,0;-24.0173,1.8992,0;2.526,.8453,0;-23.0041,.1605,0;4.2347,2.5769,0;-24.7834,1.2565,0;7.8892,1.143,0;-27.0601,3.3322,0;-1.5132,-2.5926,0;-2.0189,-3.4554,0;-9.03,-5.1415,0;-10.03,-5.135,0;-8.0301,-5.1481,0;-11.03,-5.1284,0;-7.0301,-5.1546,0;-12.03,-5.1219,0;-6.0301,-5.1612,0;-13.03,-5.1154,0;-5.0301,-5.1677,0;-14.0299,-5.1088,0;-17.0185,-3.3572,0;-2.5245,-4.3181,0;-4.0302,-5.1743,0;-15.0299,-5.1023,0;-17.5129,-2.4879,0;-16.5242,-4.2264,0;-18.0072,-1.6186,0;-3.0302,-5.1808,0;-16.0299,-5.0957,0;6.3603,2.4323,0;-25.1791,4.0117,0;-1.5019,-.8606,0;-19.5128,-2.4748,0;-.0076,-1.7364,0;-19.5015,-.7428,0;6.9487,.8033,0;-26.2956,2.6875,0;.2628,1.3007,0;-22.2669,-2.0272,0;-.5,.0035,0;-20.7621,-2.0392,0;1.754,-1.3155,0;-20.7468,.5723,0;1.5511,1.9064,0;2.1083,2.2257,0;-23.4356,-1.2143,0;-23.9907,-.8914,0;2.9435,2.2253,0;3.4996,1.9011,0;-24.408,-.1679,0;-24.4052,.4757,0;5.002,-1.0756,0;4.4437,-1.3949,0;-22.5785,3.2653,0;-22.0229,2.9414,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-21.6081,2.2133,0;-21.6107,1.5709,0;5.4257,.2923,0;5.4233,-.3502,0;-23.9751,2.9482,0;-23.4174,3.2674,0;3.7787,.4182,0;-23.2606,1.4589,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;-22.5728,-.0924,0;-23.4355,.4133,0;-23.257,-.2709,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-24.4621,.8734,0;-25.1048,1.6396,0;-25.1665,.9352,0;8.0591,.6728,0;7.7193,1.6133,0;8.3595,1.3129,0;-27.3824,2.95,0;-26.7378,3.7144,0;-27.4424,3.6545,0;-1.9446,-2.3398,0;-1.0818,-2.8454,0;-2.4502,-3.2025,0;-1.5875,-3.7082,0;-9.0333,-5.6415,0;-9.0268,-4.6416,0;-10.0268,-4.635,0;-10.0333,-5.635,0;-8.0333,-5.6481,0;-8.0268,-4.6481,0;-11.0267,-4.6285,0;-11.0333,-5.6284,0;-7.0334,-5.6546,0;-7.0268,-4.6546,0;-12.0267,-4.6219,0;-12.0333,-5.6219,0;-6.0334,-5.6612,0;-6.0268,-4.6612,0;-13.0267,-4.6154,0;-13.0332,-5.6153,0;-5.0334,-5.6677,0;-5.0269,-4.6677,0;-14.0267,-4.6088,0;-14.0332,-5.6088,0;-17.4532,-3.6043,0;-16.5839,-3.11,0;-2.9559,-4.0653,0;-2.0931,-4.5709,0;-4.0334,-5.6743,0;-4.0269,-4.6743,0;-15.0266,-4.6023,0;-15.0332,-5.6022,0;-17.0782,-2.2407,0;-17.9475,-2.735,0;-16.9589,-4.4736,0;-16.0896,-3.9793,0;-17.7543,-1.1872,0;-2.783,-5.6155,0;-16.2827,-5.5271,0;
DuplicatesCHEMBL5194746_m1_p0;CHEMBL5222151_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194746_m1_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194746_m1_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194746_m1_p0.sdf