CompChem-Database: details for selected entry

CHEMBL5186619 (2528475)

FormulaC46H78N2O6
MW755.13
InChIKeyZOQDIQRWFLLSBW-OLCCZCLPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms54
Number_Rings5
Number_Bonds136
Rotat_Bonds20
Unbranched_Chain8
Chiral_Centers12
ONatoms8
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors5
Lipinski_HB_Donors5
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP9.01
logP9.61
PSA135.96
MR220.991
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-387.43833
PM7_Total_Energy_ev-8851.43965
PM7_Electronic_Energy_ev-126261.81612
PM7_Dipole_Debye4.65526
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.838
PM7_LUMO_Energy_ev0.395
PM7_COSMO_Area_square_ang688.42
PM7_COSMO_Volue_cubic_ang1022.7
PM7_Electron_Affinity_ev-0.395
PM7_Ionization_Energy_ev8.838
PM7_Energy_Gap_ev9.233
PM7_Global_Hardness_ev4.6165
PM7_Global_Softness_ev0.21661431820643345
PM7_Chemical_Potential_ev-4.2215
PM7_Electronigativity_ev4.2215
PM7_Back_Donation_Energy_ev-1.154125
PM7_Electrophilicity_ev1.9301486244990793
OPENEYE_Name(3~{S},4~{S})-4-[8-[[(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carbonyl]amino]octanoylamino]-3-hydroxy-6-methyl-heptanoic acid
SMILESC1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)NCCCCCCCC(=O)NC(CC(C)C)C(CC(=O)O)O)C)C
Canonical_SMILESCC(C[C@@H]([C@H](CC(=O)O)O)NC(=O)CCCCCCCNC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C)C
InChI1/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-30(3)31(4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h16,29-31,33-37,40,49-50H,10-15,17-28H2,1-9H3,(H,47,54)(H,48,51)(H,52,53)/f/h47-48,52H
InChI_3D1S/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-30(3)31(4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h16,29-31,33-37,40,49-50H,10-15,17-28H2,1-9H3,(H,47,54)(H,48,51)(H,52,53)/t30-,31+,33+,34+,35+,36-,37+,40+,43+,44-,45-,46+/m1/s1
AuxInfo1/1/N:33,34,26,27,31,32,29,28,30,39,38,40,37,41,35,1,6,8,7,9,14,13,11,10,12,43,42,36,44,18,19,2,45,46,17,16,20,4,5,15,3,25,23,21,24,22,47,48,54,53,50,51,52,49/E:(1,2)(5,6)(52,53)/F:33,34,26,27,31,32,29,28,30,39,38,40,37,41,35,1,6,8,7,9,14,13,11,10,12,43,42,36,44,18,19,2,45,46,17,16,20,4,5,15,3,25,23,21,24,22,47,48,54,53,50,52,51,49/E:(1,2)(5,6)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;;s8;s10;s7;s9;s2;s6;s7;s8;s15s18;s9;s2s10;s3s11s12s15;s14s16s17;s13s16s21;s17s20;s18;s19;s21;s23;s24;s25;s25;;;s4;s5;s35;s37;s38;s39;s40;;s41;s33s34s42;s42;s36s45;s3s43;s4s45;d3;d4;d5;s5;s20;s46;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s52;s53;s54;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;2.672,-10.2418,0;6.5432,-11.7283,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;1.5468,-12.7458,0;.5433,-11.7493,0;2.6685,-9.2418,0;5.5432,-11.7318,0;2.665,-8.2418,0;2.6615,-7.2418,0;2.658,-6.2418,0;2.6545,-5.2418,0;2.6511,-4.2419,0;2.5433,-11.7423,0;2.6476,-3.2419,0;1.5433,-11.7458,0;3.5433,-11.7388,0;4.5432,-11.7353,0;2.6441,-2.2419,0;3.5398,-10.7388,0;.912,-2.2479,0;1.8077,-10.7448,0;7.0463,-12.5926,0;7.0402,-10.8605,0;7.5777,5.7478,0;4.5467,-12.7353,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;2.0468,-12.744,0;1.0468,-12.7475,0;1.5485,-13.2458,0;.545,-12.2493,0;.5415,-11.2493,0;.0433,-11.751,0;3.1685,-9.2401,0;2.1685,-9.2436,0;5.545,-12.2318,0;5.5415,-11.2318,0;2.165,-8.2436,0;3.165,-8.2401,0;2.1615,-7.2436,0;3.1615,-7.2401,0;2.158,-6.2436,0;3.158,-6.2401,0;2.1545,-5.2436,0;3.1545,-5.2401,0;2.1511,-4.2436,0;3.1511,-4.2401,0;2.5415,-11.2423,0;2.545,-12.2423,0;2.1476,-3.2436,0;3.1476,-3.2401,0;1.5415,-11.2458,0;3.545,-12.2388,0;4.5415,-11.2353,0;3.0762,-1.9904,0;3.9719,-10.4873,0;7.5402,-10.8588,0;8.0691,5.8403,0;4.9806,-12.9838,0;
DuplicatesCHEMBL5186619;CHEMBL5201771
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186619.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186619.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186619.sdf