CompChem-Database: details for selected entry

ChEBI190205_s0 (104299)

FormulaC45H81O19P3
MW1019.04
InChIKeyODXZZSHJUFXCGG-LDCVCYNRNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms67
Number_Rings1
Number_Bonds148
Rotat_Bonds50
Unbranched_Chain17
Chiral_Centers7
ONatoms19
HB_Donor8
HB_Acceptor13
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors8
Lipinski_HB_Acceptors19
Lipinski_Violations4
XLogP30
XLogP7.72
logP8.6227
PSA332
MR256.614
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1102.8142
PM7_Total_Energy_ev-12768.83096
PM7_Electronic_Energy_ev-177045.66458
PM7_Dipole_Debye7.26869
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.443
PM7_LUMO_Energy_ev-0.813
PM7_COSMO_Area_square_ang840.91
PM7_COSMO_Volue_cubic_ang1318.17
PM7_Electron_Affinity_ev0.813
PM7_Ionization_Energy_ev9.443
PM7_Energy_Gap_ev8.63
PM7_Global_Hardness_ev4.315
PM7_Global_Softness_ev0.23174971031286212
PM7_Chemical_Potential_ev-5.128
PM7_Electronigativity_ev5.128
PM7_Back_Donation_Energy_ev-1.07875
PM7_Electrophilicity_ev3.047089687137891
OPENEYE_Name[(2~{R})-3-[hydroxy-[(1~{S},2~{S},3~{R},4~{R},5~{S},6~{S})-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O
InChI1/C45H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11-14,17-20,37,40-45,48-50H,3-10,15-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/f/h51-52,54-55,57H
InChI_3D1S/C45H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11-14,17-20,37,40-45,48-50H,3-10,15-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,14-12-,19-17-,20-18-/t37-,40+,41-,42+,43+,44-,45+/m1/s1
AuxInfo1/1/N:17,18,27,28,35,36,29,30,21,22,5,6,1,2,19,20,3,4,7,8,23,24,31,32,37,38,41,42,39,40,33,34,25,26,43,44,45,9,10,11,12,13,14,15,16,46,47,51,52,53,48,54,55,49,56,57,50,58,59,64,60,61,62,63,65,66,67/E:(51,52,53)(54,55,56)(57,58)/F:17,18,27,28,35,36,29,30,21,22,5,6,1,2,19,20,3,4,7,8,23,24,31,32,37,38,41,42,39,40,33,34,25,26,43,44,45,9,10,11,12,13,14,15,16,46,47,51,52,53,54,55,48,56,57,49,58,50,59,64,60,61,62,63,65,66,67/E:(51,52)(54,55)/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;s11;;s11s13;s12;s13s15;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s17;s18;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s33;s34;s37s39;s38s40;;;s43s44;d9;d10;;;;s11;s12;s13;;;;;;s9s43;s10s45;s15;s16;s14;s44;d48s54s55s61;d49s56s57s62;d50s58s63s64;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s51;s52;s53;s54;s55;s56;s57;s58;/rC:6.3393,-14.7872,0;-7.7254,-4.0549,0;5.9939,-12.8172,0;-5.7555,-3.7095,0;7.2787,-15.1301,0;-8.0684,-4.9942,0;6.7606,-12.1752,0;-5.1134,-4.4761,0;5.379,-4.2954,0;2.7664,-3.0946,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;11.112,-11.9199,0;-4.8581,-8.8276,0;6.1666,-13.8022,0;-6.7405,-3.8822,0;8.0453,-14.4881,0;-7.4263,-5.7609,0;6.5879,-11.1902,0;-4.1285,-4.3034,0;5.5517,-5.2804,0;1.7814,-3.2673,0;10.3453,-12.5619,0;-5.5002,-8.0609,0;8.812,-13.846,0;-6.7843,-6.5276,0;6.4152,-10.2052,0;-3.1435,-4.1307,0;5.7244,-6.2653,0;.7964,-3.44,0;9.5787,-13.204,0;-6.1422,-7.2942,0;6.2425,-9.2203,0;-2.1585,-3.958,0;5.8971,-7.2503,0;-.1886,-3.6127,0;6.0698,-8.2353,0;-1.1735,-3.7854,0;4.267,-2.9675,0;3.9216,-.9975,0;4.0943,-1.9825,0;6.1457,-3.6533,0;3.4084,-3.8612,0;-4.5592,.8443,0;-2.4161,4.8783,0;3.4035,1.9574,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-3.7504,2.0043,0;-3.3992,.0354,0;-1.007,4.7578,0;-2.5366,3.4692,0;4.5612,1.1451,0;4.4397,-3.9525,0;3.1093,-2.1552,0;-2.5903,1.1954,0;-1.1275,3.3488,0;2.5912,.7997,0;3.7489,-.0126,0;-3.5748,1.0198,0;-1.7718,4.1135,0;3.5762,.9724,0;5.956,-15.1082,0;-8.0465,-3.6715,0;5.5242,-12.6458,0;-5.584,-3.2398,0;7.365,-15.6226,0;-8.5609,-5.0806,0;7.2303,-12.3467,0;-5.2849,-4.9458,0;-.321,-.3833,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;10.791,-11.5366,0;11.433,-12.3032,0;11.4953,-11.5989,0;-4.4748,-8.5065,0;-5.2415,-9.1486,0;-4.5371,-9.2109,0;5.6741,-13.8886,0;6.6591,-13.7159,0;-6.8268,-3.3897,0;-6.6541,-4.3747,0;7.7243,-14.1047,0;8.3664,-14.8714,0;-7.043,-5.4399,0;-7.8096,-6.0819,0;6.0954,-11.2766,0;7.0804,-11.1039,0;-4.2148,-3.811,0;-4.0421,-4.7959,0;6.0442,-5.194,0;5.0592,-5.3667,0;1.8677,-3.7598,0;1.695,-2.7748,0;10.6664,-12.9453,0;10.0243,-12.1786,0;-5.8835,-8.3819,0;-5.1168,-7.7399,0;8.491,-13.4627,0;9.133,-14.2294,0;-6.4009,-6.2065,0;-7.1676,-6.8486,0;5.9227,-10.2916,0;6.9077,-10.1189,0;-3.2298,-3.6383,0;-3.0571,-4.6232,0;6.2169,-6.179,0;5.2319,-6.3517,0;.8828,-3.9324,0;.7101,-2.9475,0;9.8997,-13.5873,0;9.2576,-12.8206,0;-6.5256,-7.6152,0;-5.7589,-6.9732,0;5.75,-9.3066,0;6.735,-9.1339,0;-2.2449,-3.4656,0;-2.0722,-4.4505,0;6.3896,-7.164,0;5.4046,-7.3367,0;-.1022,-4.1051,0;-.2749,-3.1202,0;5.5773,-8.3216,0;6.5623,-8.1489,0;-1.2599,-3.2929,0;-1.0872,-4.2778,0;4.7595,-2.8811,0;3.7745,-3.0538,0;3.4291,-1.0839,0;4.4141,-.9112,0;4.5868,-1.8962,0;.9521,-1.8113,0;-1.1407,-1.5305,0;1.9652,3.2297,0;-4.2205,2.1744,0;-2.929,-.1347,0;-1.0948,5.2501,0;-2.4488,2.977,0;4.7326,1.6148,0;
DuplicatesChEBI190205_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190205_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190205_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190205_s0.sdf