CompChem-Database: details for selected entry

ChEBI186374_s0 (100911)

FormulaC49H80O7
MW781.17
InChIKeyWPNCUXCGKMDNFD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms56
Number_Rings5
Number_Bonds140
Rotat_Bonds24
Unbranched_Chain15
Chiral_Centers13
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP10.78
logP10.5731
PSA105.45
MR231.611
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-377.08238
PM7_Total_Energy_ev-9167.13502
PM7_Electronic_Energy_ev-133962.54816
PM7_Dipole_Debye3.12454
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.106
PM7_LUMO_Energy_ev0.929
PM7_COSMO_Area_square_ang686.36
PM7_COSMO_Volue_cubic_ang1097.4
PM7_Electron_Affinity_ev-0.929
PM7_Ionization_Energy_ev9.106
PM7_Energy_Gap_ev10.035
PM7_Global_Hardness_ev5.0175
PM7_Global_Softness_ev0.19930244145490783
PM7_Chemical_Potential_ev-4.0885
PM7_Electronigativity_ev4.0885
PM7_Back_Donation_Energy_ev-1.254375
PM7_Electrophilicity_ev1.6657530891878425
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{S},8~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (7~{Z},10~{Z},13~{Z})-hexadeca-7,10,13-trienoate
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC5C(C(C(C(O5)COC(=O)CCCCCC=CCC=CCC=CCC)O)O)O
Canonical_SMILESCC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@H]3CC[C@]3([C@@H]4CC[C@@H]3[C@@H](CCCC(C)C)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C49H80O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h8-9,11-12,14-15,24,34-35,37-42,44-47,51-53H,7,10,13,16-23,25-33H2,1-6H3
InChI_3D1S/C49H80O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h8-9,11-12,14-15,24,34-35,37-42,44-47,51-53H,7,10,13,16-23,25-33H2,1-6H3/b9-8-,12-11-,15-14-/t35-,37+,38+,39-,40-,41-,42+,44-,45+,46+,47-,48+,49-/m1/s1
AuxInfo1/0/N:32,34,35,33,30,31,38,7,5,36,3,4,37,6,8,39,42,44,43,45,47,46,40,1,10,14,12,15,13,16,17,11,41,49,48,2,22,18,21,20,19,26,9,24,23,25,27,28,29,50,53,52,54,55,56,51/E:(2,3)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;;s1;s2;;;s12;;s15;s13;s10;s13s18;s12s18;s14;s11s15;;s23;s23;s24;s25;s2s16s19;s17s20s21;s28;s29;;;;;s3s5;s4s6;s7s32;s8;s9;s26;s39;s40;s42s43;;s45;s45;s21s33s46;s34s35s47;d9;s26s27;s23;s24;s25;s9s41;s22s27;s1;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s52;s53;s54;/rC:-.4945,5.3792,0;.4897,5.2024,0;-12.0397,-2.0136,0;-11.2749,-1.3693,0;-11.6885,-3.9825,0;-10.466,-.2093,0;-12.4533,-4.6268,0;-9.8217,-.974,0;-3.9149,.0795,0;-.8377,6.3237,0;.8338,4.2617,0;-1.87,9.1597,0;1.4557,7.6831,0;-1.2202,9.9331,0;2.4661,4.8522,0;2.1296,5.7998,0;1.1094,8.6341,0;-.1912,7.0929,0;.8033,6.9157,0;-.5349,8.038,0;-.222,9.7612,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;.1149,8.8112,0;1.4809,5.031,0;-.8692,8.9893,0;-12.1021,-6.5957,0;1.3332,11.0434,0;5.6143,9.7504,0;6.4303,10.9054,0;-11.8641,-2.9981,0;-11.4505,-.3848,0;-12.2777,-5.6113,0;-8.8373,-.7984,0;-4.8994,-.0961,0;-2.5903,1.1954,0;-7.8528,-.6229,0;-5.8839,-.2717,0;-6.8683,-.4473,0;3.4737,10.3969,0;2.4882,10.2274,0;4.4593,10.5664,0;1.5027,10.0578,0;5.4448,10.7359,0;-3.2707,-.6853,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.8166,4.9967,0;-12.5099,-1.8435,0;-10.8047,-1.5394,0;-11.2183,-4.1526,0;-10.2959,.2609,0;-12.9235,-4.4567,0;-9.9918,-1.4442,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;-1.0503,10.4033,0;-1.6534,10.1827,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;1.6018,8.7207,0;1.1099,9.1341,0;.1306,7.4756,0;.48,6.5342,0;-.9446,7.7514,0;-.222,10.2612,0;2.2505,3.8319,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;-11.6099,-6.508,0;-12.5944,-6.6835,0;-12.0143,-7.088,0;1.8259,11.1281,0;.8404,10.9586,0;1.2484,11.5361,0;5.1215,9.6656,0;6.1071,9.8351,0;5.6991,9.2576,0;6.3456,11.3982,0;6.5151,10.4126,0;6.9231,10.9901,0;-11.3719,-2.9103,0;-12.3563,-3.0859,0;-11.5383,.1074,0;-11.9427,-.4726,0;-11.7855,-5.5235,0;-12.7699,-5.6991,0;-8.9251,-.3062,0;-8.7495,-1.2907,0;-4.8116,-.5883,0;-4.9872,.3961,0;-2.5025,.7032,0;-2.6781,1.6877,0;-7.9406,-.1306,0;-7.765,-1.1151,0;-5.7961,-.7639,0;-5.9717,.2205,0;-6.9561,.045,0;-6.7805,-.9395,0;3.5585,9.9041,0;3.389,10.8896,0;2.4035,10.7201,0;2.573,9.7346,0;4.544,10.0736,0;4.3745,11.0591,0;1.5874,9.5651,0;5.36,11.2286,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;
DuplicatesChEBI186374_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186374_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186374_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186374_s0.sdf