CompChem-Database: details for selected entry

ChEBI194571 (107744)

FormulaC60H88O10
MW969.35
InChIKeyKOHPJQAINZLZJM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms70
Number_Rings8
Number_Bonds165
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers16
ONatoms10
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors9
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP7.26
logP10.4209
PSA172.34
MR275.928
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-503.54119
PM7_Total_Energy_ev-11513.39187
PM7_Electronic_Energy_ev-184544.22074
PM7_Dipole_Debye7.49085
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.844
PM7_LUMO_Energy_ev-1.364
PM7_COSMO_Area_square_ang794.64
PM7_COSMO_Volue_cubic_ang1273.65
PM7_Electron_Affinity_ev1.364
PM7_Ionization_Energy_ev8.844
PM7_Energy_Gap_ev7.48
PM7_Global_Hardness_ev3.74
PM7_Global_Softness_ev0.26737967914438504
PM7_Chemical_Potential_ev-5.104
PM7_Electronigativity_ev5.104
PM7_Back_Donation_Energy_ev-0.935
PM7_Electrophilicity_ev3.482729411764706
OPENEYE_Name[(1~{S},4~{R})-1-[(1~{R})-1,2-dihydroxy-1-methyl-ethyl]-4-[(5~{R},10~{S},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentyl] (2~{S},6~{R})-6-[(5~{R},10~{S},13~{R},14~{R},15~{R},17~{R})-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoate
SMILESC1=C2C(=CCC3(C2(CCC3C(C)CCC(C(C)(CO)O)OC(=O)C(C)CC(=O)CC(C4CC(C5(C4(CC(=O)C6=C5C(=O)CC7C6(CCC(=O)C7(C)C)C)C)C)O)C)C)C)C8(CCC(=O)C(C8C1)(C)C)C
Canonical_SMILESOC[C@]([C@@H](OC(=O)[C@H](CC(=O)C[C@H]([C@H]1C[C@H]([C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)(O)C
InChI1/C60H88O10/c1-33(37-19-25-57(11)39-16-17-43-52(4,5)45(65)21-23-54(43,8)38(39)20-26-56(37,57)10)15-18-48(59(13,69)32-61)70-51(68)35(3)28-36(62)27-34(2)40-29-47(67)60(14)50-41(63)30-44-53(6,7)46(66)22-24-55(44,9)49(50)42(64)31-58(40,60)12/h16,20,33-35,37,40,43-44,47-48,61,67,69H,15,17-19,21-32H2,1-14H3
InChI_3D1S/C60H88O10/c1-33(37-19-25-57(11)39-16-17-43-52(4,5)45(65)21-23-54(43,8)38(39)20-26-56(37,57)10)15-18-48(59(13,69)32-61)70-51(68)35(3)28-36(62)27-34(2)40-29-47(67)60(14)50-41(63)30-44-53(6,7)46(66)22-24-55(44,9)49(50)42(64)31-58(40,60)12/h16,20,33-35,37,40,43-44,47-48,61,67,69H,15,17-19,21-32H2,1-14H3/t33-,34-,35+,37-,40-,43+,44+,47-,48+,54-,55+,56-,57+,58-,59-,60+/m1/s1
AuxInfo1/0/N:48,49,47,41,42,43,44,37,39,45,38,46,50,40,53,1,13,54,21,2,17,18,19,20,22,14,52,51,23,15,16,55,57,58,56,11,26,4,3,27,8,7,24,25,9,10,28,59,5,6,12,33,34,29,31,35,30,36,60,32,68,65,62,61,63,64,67,66,69,70/E:(4,5)(6,7)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;s5;s6;;;;;s1;s2;s8;s7;s9;s10;s17;s18;;s21;;s13;s15;s21;s23;s23;s4s19s24;s3s22;s5s20s25;s6s28;s9s24;s10s25;s14s26s30;s16s27s32;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;;;;;s11;s11;;s53;;s12s47s51;s26s48s53;s27s49s52;s54;s50s55s59;d7;d8;d9;d10;d11;d12;s28;s55;s60;s12s59;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s59;s67;s68;s69;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;15.192,3.5255,0;14.5463,2.7487,0;14.8475,4.4721,0;14.8951,1.8064,0;;18.1559,3.0072,0;10.6707,5.6616,0;8.497,5.1372,0;2.6037,-.4989,0;3.4743,3.0237,0;15.8859,1.6378,0;13.8496,4.6412,0;0,1.0056,0;17.8077,3.9506,0;.8679,1.5135,0;16.8177,4.1267,0;6.0928,2.5162,0;6.0915,1.5061,0;11.5687,3.2586,0;1.7371,0,0;16.5262,2.4059,0;5.2187,3.0279,0;12.2117,4.0412,0;11.9197,2.3114,0;1.7358,1.0056,0;4.3477,1.5084,0;16.1793,3.3497,0;13.5548,2.9172,0;.8679,-.4977,0;17.5139,2.2398,0;4.349,2.5184,0;13.204,3.8643,0;2.6037,.5088,0;4.798,-.1827,0;15.5371,2.5832,0;13.6479,1.9216,0;1.9909,-1.8399,0;.2257,-1.2642,0;16.925,.5919,0;18.3818,1.743,0;5.2163,2.0206,0;12.5626,3.0971,0;8.3768,3.7281,0;3.9297,4.5571,0;12.8915,5.9221,0;5.5791,7.2552,0;9.9061,5.0171,0;11.6111,5.3216,0;5.3388,4.437,0;6.1034,5.0815,0;6.9882,7.1351,0;9.1415,4.3726,0;4.5742,3.7925,0;12.5516,4.9817,0;6.8681,5.726,0;6.2236,6.4906,0;15.4877,5.2402,0;14.2568,1.0367,0;-.8653,-.5013,0;19.1412,2.8365,0;10.4949,6.646,0;8.8369,6.0776,0;10.9819,1.964,0;7.7528,7.7796,0;5.459,5.8461,0;7.5125,4.9614,0;3.9075,-.2483,0;2.1634,2.7691,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;15.7172,1.1671,0;16.3199,1.3896,0;14.0178,5.1121,0;13.4153,4.8889,0;-.4922,.9178,0;-.1728,1.4748,0;18.2999,4.0387,0;17.8075,4.4506,0;.5458,1.8959,0;1.19,1.8959,0;16.9875,4.597,0;16.3831,4.3739,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;11.244,3.6387,0;11.1376,3.0054,0;1.3044,.2505,0;16.8454,2.7907,0;5.5408,3.4103,0;11.7771,4.2885,0;12.0934,1.8425,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;15.9203,2.2621,0;15.1538,2.9043,0;15.216,2.1999,0;13.1501,1.875,0;14.1458,1.9681,0;13.6945,1.4237,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.3744,-1.519,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;16.4542,.7602,0;17.3959,.4237,0;16.7568,.1211,0;18.6302,2.177,0;18.1334,1.3091,0;18.8157,1.4946,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;12.179,3.4177,0;12.9463,2.7764,0;12.242,2.7134,0;8.0546,4.1104,0;7.9945,3.4058,0;8.6991,3.3458,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;13.3617,5.7522,0;12.4213,6.0921,0;13.0615,6.3924,0;5.1968,6.933,0;5.9614,7.5774,0;5.2568,7.6375,0;9.5838,5.3994,0;10.2283,4.6348,0;11.7811,5.7918,0;11.4412,4.8514,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7812,5.4638,0;6.4257,4.6992,0;7.3104,6.7528,0;6.6659,7.5174,0;9.4637,3.9903,0;4.1919,3.4703,0;13.0218,4.8117,0;7.2504,6.0482,0;10.8979,1.4711,0;8.223,7.6096,0;4.9887,6.0161,0;
DuplicatesChEBI194571
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194571.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194571.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194571.sdf