CompChem-Database: details for selected entry

CHEMBL5194746_m1_p7 (2537379)

FormulaC56H87N3O8
MW930.32
InChIKeyHDLLTNLVXZKCMP-BSKMVWBVNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms154
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds159
Rotat_Bonds30
Unbranched_Chain21
Chiral_Centers6
ONatoms11
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.75
logP9.3362
PSA150.45
MR271.354
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-135.18459
PM7_Total_Energy_ev-10964.42138
PM7_Electronic_Energy_ev-169160.43578
PM7_Dipole_Debye17.57337
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.628
PM7_LUMO_Energy_ev-4.141
PM7_COSMO_Area_square_ang803.91
PM7_COSMO_Volue_cubic_ang1258.22
PM7_Electron_Affinity_ev4.141
PM7_Ionization_Energy_ev12.628
PM7_Energy_Gap_ev8.487
PM7_Global_Hardness_ev4.2435
PM7_Global_Softness_ev0.23565453045834805
PM7_Chemical_Potential_ev-8.3845
PM7_Electronigativity_ev8.3845
PM7_Back_Donation_Energy_ev-1.060875
PM7_Electrophilicity_ev8.283237922705315
OPENEYE_Name3-[[(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]propyl-[12-[[4-[[(4~{b}~{S},8~{S},8~{a}~{R})-8-methoxycarbonyl-4~{b},8-dimethyl-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxy]-4-oxo-butyl]ammonio]dodecyl]ammonium
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)OC)C)C)OC(=O)CCC[NH2+]CCCCCCCCCCCC[NH2+]CCCNC(=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)CCC[NH2+]CCCCCCCCCCCC[NH2+]CCCNC(=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)/p+2/fC56H87N3O8/h57-59H/q+2
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)/p+2/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:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s58;s59;/rC:.5098,.866,0;-8.137,-22.4724,0;;-8.6321,-21.5979,0;1.5058,-.8814,0;-10.1483,-22.4612,0;1.5098,.8605,0;-8.6417,-23.3357,0;2.0078,-.0133,0;-9.6475,-23.33,0;.4981,-.8737,0;-9.6378,-21.5924,0;6.1842,1.4479,0;-10.4702,-27.6775,0;-1.0075,-1.7299,0;-11.1321,-20.7166,0;2.0203,1.7335,0;-8.141,-24.2143,0;3.0288,1.7326,0;-8.646,-25.0872,0;4.5328,-.9029,0;-11.6804,-25.072,0;3.5212,-.8973,0;-11.1697,-24.1987,0;5.0414,-.0275,0;-11.1766,-25.9501,0;3.5288,.8513,0;-9.6592,-25.0796,0;3.0202,-.024,0;-10.1629,-24.2015,0;4.5383,.8534,0;-10.1622,-25.9549,0;2.526,.8453,0;-9.163,-24.2081,0;4.2347,2.5769,0;-8.5178,-26.5537,0;7.8892,1.143,0;-11.5868,-29.0017,0;-1.5132,-2.5926,0;-2.0189,-3.4554,0;-6.0641,-10.3572,0;-6.5698,-11.22,0;-5.5585,-9.4945,0;-7.0754,-12.0827,0;-5.0528,-8.6318,0;-7.5811,-12.9454,0;-4.5472,-7.769,0;-8.0868,-13.8082,0;-4.0415,-6.9063,0;-8.5924,-14.6709,0;-10.6151,-18.1218,0;-2.5245,-4.3181,0;-3.5358,-6.0436,0;-9.0981,-15.5336,0;-11.1207,-18.9846,0;-10.1094,-17.2591,0;-11.6264,-19.8473,0;-3.0302,-5.1808,0;-9.6037,-16.3964,0;6.3603,2.4323,0;-9.7057,-28.3222,0;-1.5019,-.8606,0;-11.6377,-21.5793,0;-.0076,-1.7364,0;-10.1321,-20.7231,0;6.9487,.8033,0;-11.4107,-28.0173,0;.2628,1.3007,0;-7.637,-22.4759,0;-.5,.0035,0;-8.3791,-21.1666,0;1.754,-1.3155,0;-10.6483,-22.4592,0;1.5511,1.9064,0;2.1083,2.2257,0;-7.7567,-23.8944,0;-7.7587,-24.5366,0;2.9435,2.2253,0;3.4996,1.9011,0;-8.1767,-25.2597,0;-8.7354,-25.5791,0;5.002,-1.0756,0;4.4437,-1.3949,0;-12.0646,-25.3919,0;-12.0619,-24.7488,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-11.6388,-24.0255,0;-11.0811,-23.7066,0;5.4257,.2923,0;5.4233,-.3502,0;-11.0917,-26.4429,0;-11.647,-26.1195,0;3.7787,.4182,0;-10.1592,-25.0794,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;-9.1596,-23.7081,0;-9.1663,-24.7081,0;-8.663,-24.2115,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-8.3467,-26.0839,0;-8.6889,-27.0235,0;-8.048,-26.7248,0;8.0591,.6728,0;7.7193,1.6133,0;8.3595,1.3129,0;-12.079,-28.9136,0;-11.0946,-29.0897,0;-11.6748,-29.4938,0;-1.9446,-2.3398,0;-1.0818,-2.8454,0;-2.4502,-3.2025,0;-1.5875,-3.7082,0;-5.6328,-10.6101,0;-6.4955,-10.1044,0;-7.0012,-10.9671,0;-6.1384,-11.4728,0;-5.1271,-9.7473,0;-5.9898,-9.2417,0;-7.5068,-11.8299,0;-6.6441,-12.3355,0;-4.6214,-8.8846,0;-5.4842,-8.3789,0;-8.0125,-12.6926,0;-7.1497,-13.1983,0;-4.1158,-8.0219,0;-4.9785,-7.5162,0;-8.5181,-13.5553,0;-7.6554,-14.061,0;-3.6101,-7.1591,0;-4.4729,-6.6535,0;-9.0238,-14.4181,0;-8.1611,-14.9237,0;-10.1837,-18.3747,0;-11.0464,-17.869,0;-2.9559,-4.0653,0;-2.0931,-4.5709,0;-3.1045,-6.2964,0;-3.9672,-5.7907,0;-9.5294,-15.2808,0;-8.6667,-15.7865,0;-11.5521,-18.7317,0;-10.6894,-19.2374,0;-9.678,-17.5119,0;-10.5408,-17.0063,0;-12.1264,-19.844,0;-3.4615,-4.928,0;-10.0351,-16.1435,0;-2.5988,-5.4337,0;-9.1724,-16.6492,0;
DuplicatesCHEMBL5194746_m1_p7;CHEMBL5222151_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194746_m1_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194746_m1_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194746_m1_p7.sdf