CompChem-Database: details for selected entry

ChEBI184809_s0_p0 (99501)

FormulaC51H90NO10P
MW908.25
InChIKeyITYKVNCCHSCSRQ-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms63
Number_Rings2
Number_Bonds154
Rotat_Bonds44
Unbranched_Chain12
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP14.32
logP14.4064
PSA170.47
MR260.548
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-631.23638
PM7_Total_Energy_ev-10800.29725
PM7_Electronic_Energy_ev-164539.18392
PM7_Dipole_Debye6.25627
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.413
PM7_LUMO_Energy_ev-0.358
PM7_COSMO_Area_square_ang780.66
PM7_COSMO_Volue_cubic_ang1284.62
PM7_Electron_Affinity_ev0.358
PM7_Ionization_Energy_ev8.413
PM7_Energy_Gap_ev8.055
PM7_Global_Hardness_ev4.0275
PM7_Global_Softness_ev0.2482929857231533
PM7_Chemical_Potential_ev-4.3855
PM7_Electronigativity_ev4.3855
PM7_Back_Donation_Energy_ev-1.006875
PM7_Electrophilicity_ev2.387661111111111
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]ethyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate
SMILESc1(c(c(oc1CCCCC)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC
InChI1/C51H90NO10P/c1-7-9-25-31-46-41(3)43(5)48(61-46)33-27-21-17-13-11-12-14-20-24-30-36-51(54)60-45(40-59-63(55,56)58-38-37-52)39-57-50(53)35-29-23-19-16-15-18-22-28-34-49-44(6)42(4)47(62-49)32-26-10-8-2/h45H,7-40,52H2,1-6H3,(H,55,56)/f/h55H
InChI_3D1S/C51H90NO10P/c1-7-9-25-31-46-41(3)43(5)48(61-46)33-27-21-17-13-11-12-14-20-24-30-36-51(54)60-45(40-59-63(55,56)58-38-37-52)39-57-50(53)35-29-23-19-16-15-18-22-28-34-49-44(6)42(4)47(62-49)32-26-10-8-2/h45H,7-40,52H2,1-6H3,(H,55,56)/t45-/m1/s1
AuxInfo1/1/N:16,15,12,11,14,13,24,23,32,31,45,46,42,44,41,43,38,37,39,40,34,33,35,36,26,25,28,27,29,30,18,17,20,19,21,22,47,48,49,50,2,1,4,3,51,6,5,8,7,9,10,52,53,54,55,58,59,61,62,60,57,56,63/E:(55,56)/F:16,15,12,11,14,13,24,23,32,31,45,46,42,44,41,43,38,37,39,40,34,33,35,36,26,25,28,27,29,30,18,17,20,19,21,22,47,48,49,50,2,1,4,3,51,6,5,8,7,9,10,52,53,54,58,55,59,61,62,60,57,56,63/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39s41;s40;s42;s44s45;;s47;;;s49s50;s47;d9;d10;;s5s7;s6s8;;s9s49;s10s51;s48;s50;d55s58s61s62;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s52;s58;/rC:;22.2708,17.6448,0;1.0015,0,0;21.8608,16.7311,0;-.3065,.9518,0;21.5278,18.314,0;1.3133,.9518,0;20.8648,16.8361,0;11.7797,4.3363,0;12.1526,7.1874,0;-.5888,-.8082,0;23.2492,17.8513,0;1.5883,-.8097,0;22.3595,15.8642,0;-3.8026,3.1375,0;22.0664,23.2849,0;-1.2577,1.2604,0;21.6355,19.3082,0;2.2648,1.2595,0;20.1946,16.0939,0;10.8282,4.0286,0;12.8227,7.9297,0;-4.1112,2.1863,0;21.9587,22.2908,0;-2.2089,1.5691,0;21.7432,20.3024,0;3.2163,1.5672,0;19.5245,15.3517,0;9.8767,3.721,0;13.4929,8.6719,0;-3.1601,1.8777,0;21.851,21.2966,0;4.1678,1.8749,0;18.8543,14.6095,0;8.9252,3.4133,0;14.1631,9.4141,0;5.1193,2.1825,0;18.1841,13.8673,0;7.9737,3.1056,0;14.8333,10.1563,0;6.0707,2.4902,0;17.5139,13.1251,0;7.0222,2.7979,0;15.5034,10.8985,0;16.8438,12.3829,0;16.1736,11.6407,0;10.2884,10.8917,0;9.6183,10.1494,0;11.2467,5.9844,0;9.7623,7.3247,0;10.5045,6.6545,0;10.9586,11.6339,0;12.5219,3.6662,0;12.4603,6.236,0;7.5357,9.3352,0;.5008,1.5426,0;20.6583,17.8193,0;7.6078,7.9228,0;11.989,5.3142,0;11.1747,7.3967,0;8.9481,9.4072,0;9.0201,7.9949,0;8.2779,8.665,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;23.3524,17.362,0;23.146,18.3405,0;23.7384,17.9545,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;21.926,15.6149,0;22.7929,16.1135,0;22.6088,15.4308,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;22.5635,23.2311,0;21.5693,23.3388,0;22.1203,23.782,0;-1.412,.7848,0;-1.1034,1.736,0;22.1326,19.2544,0;21.1384,19.3621,0;2.4186,.7837,0;2.1109,1.7352,0;19.8235,16.429,0;20.5657,15.7588,0;10.982,3.5529,0;10.6743,4.5044,0;13.1938,7.5946,0;12.4516,8.2647,0;-4.2655,1.7107,0;-4.5868,2.3406,0;21.4616,22.3446,0;22.4558,22.2369,0;-2.3632,1.0935,0;-2.0546,2.0446,0;22.2403,20.2485,0;21.2461,20.3563,0;3.3701,1.0914,0;3.0624,2.0429,0;19.1534,15.6868,0;19.8956,15.0166,0;10.0305,3.2452,0;9.7229,4.1967,0;13.864,8.3368,0;13.1218,9.0069,0;-3.0057,2.3533,0;-3.3144,1.4021,0;21.3539,21.3504,0;22.348,21.2427,0;4.3216,1.3991,0;4.0139,2.3506,0;18.4832,14.9446,0;19.2254,14.2744,0;9.0791,2.9375,0;8.7714,3.889,0;14.5342,9.079,0;13.792,9.7492,0;4.9654,2.6583,0;5.2731,1.7068,0;17.813,14.2024,0;18.5552,13.5322,0;8.1276,2.6298,0;7.8199,3.5813,0;15.2044,9.8212,0;14.4622,10.4914,0;5.9169,2.966,0;6.2246,2.0145,0;17.1428,13.4602,0;17.885,12.79,0;7.1761,2.3222,0;6.8684,3.2736,0;15.8745,10.5634,0;15.1323,11.2336,0;16.4727,12.718,0;17.2149,12.0478,0;16.5447,11.3056,0;15.8025,11.9758,0;10.6595,10.5566,0;9.9173,11.2267,0;9.2472,10.4845,0;9.9894,9.8144,0;10.9117,5.6132,0;11.5818,6.3555,0;10.0974,7.6958,0;9.4273,6.9536,0;10.1695,6.2834,0;11.4475,11.5292,0;10.8048,12.1096,0;7.1188,8.0275,0;
DuplicatesChEBI184809_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184809_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184809_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184809_s0_p0.sdf