CompChem-Database: details for selected entry

ChEBI180046_s0_p7 (95961)

FormulaC44H76NO10P
MW810.06
InChIKeyBLANZBPGDGJZGJ-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms56
Number_Rings2
Number_Bonds134
Rotat_Bonds38
Unbranched_Chain10
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.39
logP10.3403
PSA172.09
MR227.997
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-582.58286
PM7_Total_Energy_ev-9749.83057
PM7_Electronic_Energy_ev-140446.94955
PM7_Dipole_Debye12.03588
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.691
PM7_LUMO_Energy_ev0.232
PM7_COSMO_Area_square_ang673.2
PM7_COSMO_Volue_cubic_ang1104.66
PM7_Electron_Affinity_ev-0.232
PM7_Ionization_Energy_ev8.691
PM7_Energy_Gap_ev8.923
PM7_Global_Hardness_ev4.4615
PM7_Global_Softness_ev0.2241398632746834
PM7_Chemical_Potential_ev-4.2295
PM7_Electronigativity_ev4.2295
PM7_Back_Donation_Energy_ev-1.115375
PM7_Electrophilicity_ev2.0047820520004485
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxy]-3-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]propyl] phosphate
SMILESc1c(c(oc1CCCCC)CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])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)(OCC[NH3+])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/h45H
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)/p+1/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:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/rC:;1.0015,0,0;19.0274,15.545,0;18.6175,14.6313,0;-.3065,.9518,0;1.3133,.9518,0;18.2845,16.2143,0;17.6215,14.7363,0;9.8767,3.721,0;10.2496,6.5721,0;1.5883,-.8097,0;20.0059,15.7515,0;19.1161,13.7644,0;18.6076,19.1968,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;18.3922,17.2084,0;16.9513,13.9941,0;8.9252,3.4133,0;10.9198,7.3143,0;18.4999,18.2026,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;16.2811,13.2519,0;7.9737,3.1056,0;11.5899,8.0565,0;-3.1601,1.8777,0;4.1678,1.8749,0;15.611,12.5097,0;7.0222,2.7979,0;12.2601,8.7987,0;5.1193,2.1825,0;14.9408,11.7675,0;6.0707,2.4902,0;12.9303,9.5409,0;14.2706,11.0253,0;13.6005,10.2831,0;4.1483,10.0602,0;4.8905,9.39,0;9.3438,5.369,0;7.8594,6.7093,0;8.6016,6.0392,0;3.4061,10.7304,0;10.6189,3.0508,0;10.5573,5.6206,0;7.0451,8.7919,0;.5008,1.5426,0;17.415,15.7195,0;5.7048,7.3075,0;10.086,4.6988,0;9.2717,6.7814,0;5.6327,8.7198,0;7.1172,7.3795,0;6.3749,8.0497,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;20.1091,15.2623,0;19.9027,16.2407,0;20.4951,15.8547,0;18.6827,13.5151,0;19.5496,14.0138,0;19.3655,13.331,0;19.1047,19.1429,0;18.1105,19.2507,0;18.6615,19.6939,0;-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;18.8893,17.1546,0;17.8951,17.2623,0;17.3224,13.6591,0;16.5802,14.3292,0;9.0791,2.9375,0;8.7714,3.889,0;11.2909,6.9792,0;10.5487,7.6494,0;18.0028,18.2565,0;18.997,18.1488,0;-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;16.6522,12.9168,0;15.91,13.587,0;8.1276,2.6298,0;7.8199,3.5813,0;11.961,7.7214,0;11.2188,8.3916,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;15.2399,12.8448,0;15.9821,12.1746,0;7.1761,2.3222,0;6.8684,3.2736,0;12.6312,8.4636,0;11.889,9.1338,0;4.9654,2.6583,0;5.2731,1.7068,0;15.3119,11.4324,0;14.5697,12.1026,0;6.2246,2.0145,0;5.9169,2.966,0;13.3014,9.2058,0;12.5592,9.876,0;13.8995,11.3604,0;14.6417,10.6902,0;13.9716,9.948,0;13.2293,10.6182,0;4.4834,10.4313,0;3.8132,9.6891,0;4.5554,9.0189,0;5.2256,9.7611,0;9.0087,4.9979,0;9.6789,5.7401,0;8.1944,7.0804,0;7.5243,6.3382,0;8.2665,5.668,0;3.7412,11.1015,0;3.071,10.3592,0;3.035,11.0654,0;
DuplicatesChEBI180046_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180046_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180046_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180046_s0_p7.sdf