CompChem-Database: details for selected entry

ChEBI192191_s0 (105840)

FormulaC45H82O16P2
MW941.08
InChIKeyKFWDHEJMINKGBX-KOJQXOCVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds145
Rotat_Bonds48
Unbranched_Chain17
Chiral_Centers7
ONatoms16
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors16
Lipinski_Violations4
XLogP30
XLogP9.12
logP8.7297
PSA275.66
MR246.178
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-941.85527
PM7_Total_Energy_ev-11718.50963
PM7_Electronic_Energy_ev-166825.15984
PM7_Dipole_Debye3.41456
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.601
PM7_LUMO_Energy_ev-0.645
PM7_COSMO_Area_square_ang781.19
PM7_COSMO_Volue_cubic_ang1262.71
PM7_Electron_Affinity_ev0.645
PM7_Ionization_Energy_ev9.601
PM7_Energy_Gap_ev8.956
PM7_Global_Hardness_ev4.478
PM7_Global_Softness_ev0.2233139794551139
PM7_Chemical_Potential_ev-5.123
PM7_Electronigativity_ev5.123
PM7_Back_Donation_Energy_ev-1.1195
PM7_Electrophilicity_ev2.930452099151407
OPENEYE_Name[(2~{R})-3-[hydroxy-[(1~{S},2~{S},3~{S},4~{R},5~{R},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] octadecanoate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O
InChI1/C45H82O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h6,8,12,14,18,20,37,40-45,48-51H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/f/h52-53,55H
InChI_3D1S/C45H82O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h6,8,12,14,18,20,37,40-45,48-51H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b8-6-,14-12-,20-18-/t37-,40+,41-,42+,43-,44-,45+/m1/s1
AuxInfo1/1/N:16,15,23,19,27,5,31,3,34,17,36,1,38,2,40,18,42,4,41,6,39,20,37,24,35,28,33,32,29,30,25,26,21,22,43,44,45,7,8,9,10,11,12,13,14,46,47,50,51,52,53,48,54,55,49,56,57,61,58,59,60,62,63/E:(52,53,54)(55,56)/F:16,15,23,19,27,5,31,3,34,17,36,1,38,2,40,18,42,4,41,6,39,20,37,24,35,28,33,32,29,30,25,26,21,22,43,44,45,7,8,9,10,11,12,13,14,46,47,50,51,52,53,54,55,48,56,49,57,61,58,59,60,62,63/E:(52,53)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;;s10s12;s11s12;;;s1s3;s2s4;s5s15;s6;s7;s8;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29;s31;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d7;d8;;;s9;s10;s11;s12;;;;s7s43;s8s45;s13;s14;s44;d48s54s55s59;d49s56s60s61;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;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;s50;s51;s52;s53;s54;s55;s56;/rC:-3.6113,14.9857,0;-3.9515,14.0454,0;-1.6424,15.3369,0;-5.9204,13.6942,0;-.9981,14.5721,0;-6.2606,12.7538,0;2.9925,6.9948,0;-1.1062,6.6356,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.9708,14.9233,0;15.9937,17.9478,0;-2.6268,15.1613,0;-4.9359,13.8698,0;-.0136,14.7477,0;-5.6163,11.9891,0;3.7572,7.6391,0;-1.7505,7.4004,0;15.2289,17.3035,0;-4.972,11.2243,0;4.522,8.2834,0;-2.3948,8.1652,0;14.4641,16.6592,0;-4.3277,10.4595,0;5.2868,8.9277,0;-3.0391,8.9299,0;13.6993,16.0149,0;-3.6834,9.6947,0;6.0516,9.572,0;12.9346,15.3707,0;6.8163,10.2163,0;12.1698,14.7264,0;7.5811,10.8606,0;11.405,14.0821,0;8.3459,11.5049,0;10.6402,13.4378,0;9.1107,12.1492,0;9.8755,12.7935,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;-1.4464,5.6953,0;4.5612,1.1451,0;-2.5366,3.4692,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.7489,-.0126,0;3.4035,1.9574,0;-2.4161,4.8783,0;2.0521,7.335,0;-.1218,6.8112,0;2.5912,.7997,0;-1.1275,3.3488,0;-1.007,4.7578,0;3.5762,.9724,0;-1.7718,4.1135,0;-3.9335,15.3681,0;-3.6293,13.663,0;-1.4723,15.8071,0;-6.2426,14.0766,0;-1.1682,14.102,0;-6.7528,12.666,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;.8831,15.4155,0;1.0586,14.4311,0;1.4631,15.0111,0;16.3158,17.5654,0;15.6715,18.3302,0;16.3761,18.27,0;-2.7146,15.6536,0;-2.539,14.6691,0;-5.0237,14.362,0;-4.8481,13.3776,0;-.1014,15.24,0;.0742,14.2555,0;-5.2339,12.3112,0;-5.9987,11.6669,0;4.0794,7.2567,0;3.4351,8.0215,0;-2.1329,7.0782,0;-1.3681,7.7225,0;14.9068,17.6859,0;15.551,16.9211,0;-4.5896,11.5464,0;-5.3544,10.9021,0;4.8442,7.901,0;4.1999,8.6658,0;-2.7772,7.843,0;-2.0124,8.4873,0;14.142,17.0416,0;14.7863,16.2768,0;-3.9453,10.7817,0;-4.7101,10.1374,0;5.6089,8.5453,0;4.9646,9.3101,0;-3.4215,8.6078,0;-2.6567,9.2521,0;13.3772,16.3973,0;14.0215,15.6326,0;-3.301,10.0169,0;-4.0658,9.3726,0;6.3737,9.1896,0;5.7294,9.9544,0;12.6124,15.753,0;13.2567,14.9883,0;7.1385,9.8339,0;6.4942,10.5987,0;11.8476,15.1087,0;12.4919,14.344,0;7.9033,10.4782,0;7.259,11.243,0;11.0829,14.4645,0;11.7272,13.6997,0;8.668,11.1225,0;8.0238,11.8873,0;10.3181,13.8202,0;10.9624,13.0554,0;9.4328,11.7668,0;8.7885,12.5316,0;9.5533,13.1759,0;10.1976,12.4111,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.8447,5.664,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;4.2186,-.184,0;2.9338,2.1289,0;-2.9083,4.7905,0;
DuplicatesChEBI192191_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192191_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192191_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192191_s0.sdf