CompChem-Database: details for selected entry

ChEBI180046_s0_p0 (95960)

FormulaC44H76NO10P
MW810.06
InChIKeyBLANZBPGDGJZGJ-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms56
Number_Rings2
Number_Bonds133
Rotat_Bonds38
Unbranched_Chain10
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.06
logP11.7574
PSA170.47
MR226.74
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-584.95221
PM7_Total_Energy_ev-9750.55925
PM7_Electronic_Energy_ev-130710.15608
PM7_Dipole_Debye5.05672
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.479
PM7_LUMO_Energy_ev-0.414
PM7_COSMO_Area_square_ang749.1
PM7_COSMO_Volue_cubic_ang1122.35
PM7_Electron_Affinity_ev0.414
PM7_Ionization_Energy_ev8.479
PM7_Energy_Gap_ev8.065
PM7_Global_Hardness_ev4.0325
PM7_Global_Softness_ev0.24798512089274644
PM7_Chemical_Potential_ev-4.4465
PM7_Electronigativity_ev4.4465
PM7_Back_Donation_Energy_ev-1.008125
PM7_Electrophilicity_ev2.4515018288902666
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]ethyl] 11-(3,4-dimethyl-5-propyl-2-furyl)undecanoate
SMILESc1c(c(oc1CCCCC)CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCc2c(c(c(o2)CCC)C)C)C
Canonical_SMILESCCCCCc1cc(c(o1)CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCC)CO[P@](=O)(OCCN)O)C
InChI1/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-13-14-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-18-12-10-9-11-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h48H
InChI_3D1S/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-13-14-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-18-12-10-9-11-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1
AuxInfo1/1/N:15,14,11,12,13,23,22,29,38,39,35,37,34,36,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:15,14,11,12,13,23,22,29,38,39,35,37,34,36,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,51,48,52,54,55,49,53,50,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s18;s15;s16;s17;s19;s20;s21;s23s24;s25;s26;s27;s28;s30;s31;s32s34;s33;s35;s37s38;;s40;;;s42s43;s40;d9;d10;;s5s6;s7s8;;s9s42;s10s44;s41;s43;d48s51s54s55;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;s45;s45;s51;/rC:;1.0015,0,0;7.3215,18.5633,0;7.9079,17.7514,0;-.3065,.9518,0;1.3133,.9518,0;6.3705,18.2544,0;7.3189,16.9413,0;9.8767,3.721,0;10.7034,6.4749,0;1.5883,-.8097,0;7.632,19.5138,0;8.9079,17.7498,0;3.9491,20.0256,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.5634,18.8448,0;7.6266,15.9898,0;8.9252,3.4133,0;10.3957,7.4264,0;4.7562,19.4352,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;7.9343,15.0383,0;7.9737,3.1056,0;10.088,8.3779,0;-3.1601,1.8777,0;4.1678,1.8749,0;8.2419,14.0869,0;7.0222,2.7979,0;9.7804,9.3294,0;5.1193,2.1825,0;8.5496,13.1354,0;6.0707,2.4902,0;9.4727,10.2809,0;8.8573,12.1839,0;9.165,11.2324,0;13.9204,9.0917,0;14.2281,8.1402,0;11.0375,5.0065,0;12.9404,5.6219,0;11.989,5.3142,0;13.6127,10.0432,0;10.6189,3.0508,0;10.0332,5.7327,0;15.7949,6.5449,0;.5008,1.5426,0;6.3642,17.2541,0;15.1511,5.2857,0;10.086,4.6988,0;11.6813,6.2657,0;14.5357,7.1887,0;13.8919,5.9295,0;14.8434,6.2372,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;7.1567,19.6691,0;8.1073,19.3586,0;7.7872,19.9891,0;8.9071,17.2498,0;8.9087,18.2498,0;9.4079,17.749,0;4.2443,20.4291,0;3.6539,19.622,0;3.5455,20.3208,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;5.8585,19.2484,0;5.2682,18.4412,0;8.1023,16.1437,0;7.1508,15.836,0;9.0791,2.9375,0;8.7714,3.889,0;9.92,7.2726,0;10.8715,7.5803,0;4.461,19.0316,0;5.0514,19.8388,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;8.41,15.1922,0;7.4585,14.8845,0;8.1276,2.6298,0;7.8199,3.5813,0;9.6123,8.2241,0;10.5638,8.5318,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;8.7177,14.2407,0;7.7662,13.933,0;7.1761,2.3222,0;6.8684,3.2736,0;9.3046,9.1756,0;10.2561,9.4833,0;4.9654,2.6583,0;5.2731,1.7068,0;9.0254,13.2892,0;8.0739,12.9815,0;6.2246,2.0145,0;5.9169,2.966,0;8.9969,10.1271,0;9.9484,10.4347,0;9.3331,12.3377,0;8.3816,12.03,0;8.6893,11.0785,0;9.6407,11.3862,0;13.4446,8.9378,0;14.3961,9.2455,0;14.7038,8.294,0;13.7523,7.9864,0;11.1913,4.5307,0;10.8836,5.4822,0;12.7866,6.0976,0;13.0943,5.1461,0;12.1428,4.8384,0;13.1238,10.1478,0;13.9478,10.4143,0;15.64,5.1811,0;
DuplicatesChEBI180046_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180046_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180046_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180046_s0_p0.sdf