CompChem-Database: details for selected entry

ChEBI180047_s0_p7 (95963)

FormulaC44H76NO10P
MW810.06
InChIKeyOVMQJFPBAHULAB-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms56
Number_Rings2
Number_Bonds134
Rotat_Bonds38
Unbranched_Chain8
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-581.52556
PM7_Total_Energy_ev-9749.992
PM7_Electronic_Energy_ev-139428.31123
PM7_Dipole_Debye13.86139
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.778
PM7_LUMO_Energy_ev0.205
PM7_COSMO_Area_square_ang686.25
PM7_COSMO_Volue_cubic_ang1123.51
PM7_Electron_Affinity_ev-0.205
PM7_Ionization_Energy_ev8.778
PM7_Energy_Gap_ev8.983
PM7_Global_Hardness_ev4.4915
PM7_Global_Softness_ev0.22264276967605476
PM7_Chemical_Potential_ev-4.2865
PM7_Electronigativity_ev4.2865
PM7_Back_Donation_Energy_ev-1.122875
PM7_Electrophilicity_ev2.045428281197818
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]-3-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]propyl] phosphate
SMILESc1c(c(oc1CCCCC)CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1)C)CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C44H76NO10P/c1-6-8-18-24-38-32-35(3)40(53-38)25-20-14-10-12-16-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-17-13-11-15-21-27-42-37(5)36(4)41(55-42)26-19-9-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h45H
InChI_3D1S/C44H76NO10P/c1-6-8-18-24-38-32-35(3)40(53-38)25-20-14-10-12-16-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-17-13-11-15-21-27-42-37(5)36(4)41(55-42)26-19-9-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/p+1/t39-/m1/s1
AuxInfo1/1/N:14,15,11,12,13,22,23,30,31,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/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;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s26;s25;s27;s28;s29;s32;s33;s34s36;s35s37;;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;8.6305,16.8846,0;8.6305,15.8831,0;-.3065,.9518,0;1.3133,.9518,0;9.5823,17.1911,0;9.5823,15.5713,0;9.8767,3.721,0;12.3514,7.0079,0;1.5883,-.8097,0;7.8222,17.4734,0;7.8208,15.2963,0;-3.8026,3.1375,0;11.1254,21.947,0;-1.2577,1.2604,0;2.2648,1.2595,0;9.8909,18.1422,0;9.89,14.6198,0;8.9252,3.4133,0;12.0438,7.9594,0;-4.1112,2.1863,0;10.8168,20.9958,0;-2.2089,1.5691,0;3.2163,1.5672,0;10.1995,19.0934,0;10.1977,13.6683,0;7.9737,3.1056,0;11.7361,8.9108,0;-3.1601,1.8777,0;10.5082,20.0446,0;4.1678,1.8749,0;10.5053,12.7168,0;7.0222,2.7979,0;11.4284,9.8623,0;5.1193,2.1825,0;10.813,11.7653,0;6.0707,2.4902,0;11.1207,10.8138,0;17.6979,7.1603,0;16.7464,6.8526,0;11.0375,5.0065,0;12.9404,5.6219,0;11.989,5.3142,0;18.6494,7.468,0;10.6189,3.0508,0;13.3293,6.7986,0;14.5357,7.1887,0;.5008,1.5426,0;10.1731,16.3838,0;15.1511,5.2857,0;10.086,4.6988,0;11.6813,6.2657,0;15.7949,6.5449,0;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;7.5278,17.0693,0;8.1167,17.8775,0;7.4181,17.7678,0;8.1142,14.8914,0;7.5274,15.7011,0;7.4159,15.0029,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;10.6498,22.1013,0;11.601,21.7927,0;11.2797,22.4226,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;9.4153,18.2966,0;10.3665,17.9879,0;9.4142,14.4659,0;10.3657,14.7736,0;9.0791,2.9375,0;8.7714,3.889,0;12.5195,8.1132,0;11.568,7.8055,0;-4.2655,1.7107,0;-4.5868,2.3406,0;11.2924,20.8415,0;10.3412,21.1501,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;9.724,19.2477,0;10.6751,18.9391,0;9.7219,13.5144,0;10.6734,13.8221,0;8.1276,2.6298,0;7.8199,3.5813,0;12.2118,9.0647,0;11.2603,8.757,0;-3.0057,2.3533,0;-3.3144,1.4021,0;10.9838,19.8903,0;10.0326,20.1989,0;4.0139,2.3506,0;4.3216,1.3991,0;10.0296,12.563,0;10.9811,12.8706,0;7.1761,2.3222,0;6.8684,3.2736,0;11.9041,10.0162,0;10.9527,9.7085,0;4.9654,2.6583,0;5.2731,1.7068,0;10.3373,11.6115,0;11.2888,11.9192,0;6.2246,2.0145,0;5.9169,2.966,0;11.5965,10.9677,0;10.645,10.66,0;17.8517,6.6845,0;17.544,7.636,0;16.9002,6.3768,0;16.5926,7.3283,0;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;18.8032,6.9922,0;18.4955,7.9437,0;19.1251,7.6218,0;
DuplicatesChEBI180047_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180047_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180047_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180047_s0_p7.sdf