CompChem-Database: details for selected entry

ChEBI192738_s0 (106294)

FormulaC49H74O8
MW791.12
InChIKeyGWBYXHSMHPXHBA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds131
Rotat_Bonds27
Unbranched_Chain4
Chiral_Centers5
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP10.64
logP10.3767
PSA114.68
MR238.43
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-311.16079
PM7_Total_Energy_ev-9378.53273
PM7_Electronic_Energy_ev-105256.93331
PM7_Dipole_Debye5.58964
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.935
PM7_LUMO_Energy_ev-0.696
PM7_COSMO_Area_square_ang891.26
PM7_COSMO_Volue_cubic_ang1088.86
PM7_Electron_Affinity_ev0.696
PM7_Ionization_Energy_ev7.935
PM7_Energy_Gap_ev7.239
PM7_Global_Hardness_ev3.6195
PM7_Global_Softness_ev0.2762812543168946
PM7_Chemical_Potential_ev-4.3155
PM7_Electronigativity_ev4.3155
PM7_Back_Donation_Energy_ev-0.904875
PM7_Electrophilicity_ev2.5726675300455866
OPENEYE_Name[(2~{S},3~{S},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-[(5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E},21~{E},23~{E},25~{E})-30-methoxy-1,1,5,9,13,18,22,26,30-nonamethyl-hentriaconta-5,7,9,11,13,15,17,19,21,23,25-undecaenoxy]tetrahydropyran-2-yl]methyl acetate
SMILESC(=CC=C(C=CC=C(C=CC=C(C)CCCC(C)(C)OC)C)C)C=C(C=CC=C(C=CC=C(C)CCCC(C)(C)OC1C(C(C(C(O1)COC(=O)C)O)O)O)C)C
Canonical_SMILESCOC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(O[C@H]1O[C@@H](COC(=O)C)[C@H]([C@H]([C@H]1O)O)O)(C)C)C)C)C)/C)/C)/C)(C)C
InChI1/C49H74O8/c1-36(23-15-25-38(3)27-17-29-40(5)31-19-33-48(8,9)54-12)21-13-14-22-37(2)24-16-26-39(4)28-18-30-41(6)32-20-34-49(10,11)57-47-46(53)45(52)44(51)43(56-47)35-55-42(7)50/h13-18,21-30,43-47,51-53H,19-20,31-35H2,1-12H3
InChI_3D1S/C49H74O8/c1-36(23-15-25-38(3)27-17-29-40(5)31-19-33-48(8,9)54-12)21-13-14-22-37(2)24-16-26-39(4)28-18-30-41(6)32-20-34-49(10,11)57-47-46(53)45(52)44(51)43(56-47)35-55-42(7)50/h13-18,21-30,43-47,51-53H,19-20,31-35H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,36-21+,37-22+,38-25+,39-26+,40-29+,41-30+/t43-,44+,45+,46+,47+/m0/s1
AuxInfo1/0/N:30,29,32,31,34,33,35,38,39,36,37,40,2,1,4,3,6,5,45,44,12,11,8,7,14,13,10,9,16,15,42,41,47,46,43,18,17,20,19,22,21,23,27,25,24,26,28,49,48,50,53,52,54,57,55,51,56/E:(8,9)(10,11)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;s7w11;s8w12;s9w13;s10w14;w15;w16;;;s24;s24;s25;s26;s17;s18;s19;s20;s21;s22;s23;;;;;;s21;s22;s27;s41;s42;s44;s45;s36s37s46;s38s39s47;d23;s27s28;s24;s25;s26;s23s43;s28s48;s40s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s52;s53;s54;/rC:-7.8245,6.8365,0;-7.9942,7.822,0;-5.6082,4.1741,0;-8.5036,10.7784,0;-2.7932,3.137,0;-11.3186,11.8156,0;-5.778,5.1596,0;-8.3338,9.793,0;-3.5618,2.4972,0;-10.55,12.4554,0;-6.8861,6.4908,0;-7.2257,8.4618,0;-4.6699,3.8284,0;-9.4419,11.1242,0;-2.963,4.1225,0;-12.2569,12.1613,0;-6.7164,5.5053,0;-7.3955,9.4473,0;-4.5001,2.8429,0;-9.6117,12.1096,0;-2.1944,4.7622,0;-12.4267,13.1468,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.4849,4.8655,0;-6.6269,10.087,0;-5.2687,2.2032,0;-8.8431,12.7494,0;-2.3642,5.7477,0;-13.365,13.4925,0;-4.8994,-.0961,0;1.9046,4.3177,0;2.4973,3.0337,0;-8.7127,14.9373,0;-8.5839,16.3456,0;-10.632,17.243,0;-1.2561,4.4165,0;-11.6581,13.7866,0;-2.5903,1.1954,0;-.3178,4.0708,0;-10.8896,14.4263,0;.6206,3.7251,0;-10.121,15.0661,0;1.5589,3.3794,0;-9.3524,15.7059,0;-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;-9.9922,16.4744,0;-8.2088,6.5166,0;-8.4634,7.9949,0;-5.9925,3.8542,0;-8.1193,11.0983,0;-2.3241,2.9641,0;-11.2337,11.3228,0;-5.3937,5.4795,0;-8.7181,9.4731,0;-3.4769,2.0045,0;-10.6349,12.9481,0;-6.5019,6.8107,0;-6.7565,8.2889,0;-4.2856,4.1483,0;-9.8262,10.8043,0;-3.4322,4.2953,0;-12.6412,11.8414,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.165,4.4813,0;-7.8692,4.5457,0;-7.8048,5.2498,0;-6.9468,10.4713,0;-6.307,9.7027,0;-6.2426,10.4069,0;-5.5886,2.5874,0;-4.9488,1.8189,0;-5.653,1.8833,0;-9.163,13.1337,0;-8.5232,12.3651,0;-8.4588,13.0693,0;-1.8715,5.8326,0;-2.8569,5.6628,0;-2.4491,6.2405,0;-13.5379,13.0233,0;-13.1922,13.9617,0;-13.8342,13.6654,0;-4.8116,-.5883,0;-4.9872,.3961,0;-5.3916,-.1839,0;1.4355,4.4906,0;2.3738,4.1449,0;2.0775,4.7869,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-9.097,14.6174,0;-8.3284,15.2572,0;-8.3928,14.553,0;-8.264,15.9613,0;-8.9038,16.7299,0;-8.1996,16.6655,0;-10.2477,17.5629,0;-11.0163,16.9231,0;-10.9519,17.6273,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-11.3383,13.4023,0;-11.978,14.1708,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;-10.5697,14.042,0;-11.2095,14.8106,0;.7934,4.1943,0;.4477,3.2559,0;-9.8011,14.6818,0;-10.4409,15.4504,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;
DuplicatesChEBI192738_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192738_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192738_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192738_s0.sdf