CompChem-Database: details for selected entry

ChEBI184310_s0_p7 (99047)

FormulaC53H94NO10P
MW936.3
InChIKeyXCFXNKANRUJRFM-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms65
Number_Rings2
Number_Bonds161
Rotat_Bonds47
Unbranched_Chain12
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP14.93
logP13.0553
PSA148.89
MR271.29
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-603.09725
PM7_Total_Energy_ev-11098.82657
PM7_Electronic_Energy_ev-159147.03885
PM7_Dipole_Debye15.1949
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.073
PM7_LUMO_Energy_ev-0.21
PM7_COSMO_Area_square_ang868.23
PM7_COSMO_Volue_cubic_ang1333.16
PM7_Electron_Affinity_ev0.21
PM7_Ionization_Energy_ev8.073
PM7_Energy_Gap_ev7.863
PM7_Global_Hardness_ev3.9315
PM7_Global_Softness_ev0.2543558438255119
PM7_Chemical_Potential_ev-4.1415
PM7_Electronigativity_ev4.1415
PM7_Back_Donation_Energy_ev-0.982875
PM7_Electrophilicity_ev2.1813585463563525
OPENEYE_Name[(2~{R})-2,3-bis[13-(3-methyl-5-pentyl-2-furyl)tridecanoyloxy]propyl] 2-(dimethylammonio)ethyl phosphate
SMILESc1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCc2c(cc(o2)CCCCC)C)C
Canonical_SMILESCCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCc1oc(cc1C)CCCCC)CO[P@](=O)(OCC[NH+](C)C)O
InChI1/C53H94NO10P/c1-7-9-27-33-47-41-45(3)50(62-47)35-29-23-19-15-11-13-17-21-25-31-37-52(55)59-43-49(44-61-65(57,58)60-40-39-54(5)6)64-53(56)38-32-26-22-18-14-12-16-20-24-30-36-51-46(4)42-48(63-51)34-28-10-8-2/h41-42,49H,7-40,43-44H2,1-6H3,(H,57,58)/f/h54H
InChI_3D1S/C53H94NO10P/c1-7-9-27-33-47-41-45(3)50(62-47)35-29-23-19-15-11-13-17-21-25-31-37-52(55)59-43-49(44-61-65(57,58)60-40-39-54(5)6)64-53(56)38-32-26-22-18-14-12-16-20-24-30-36-51-46(4)42-48(63-51)34-28-10-8-2/h41-42,49H,7-40,43-44H2,1-6H3,(H,57,58)/p+1/t49-/m1/s1
AuxInfo1/1/N:13,14,11,12,15,16,23,24,31,32,45,46,47,48,41,42,43,44,37,38,39,40,33,34,35,36,25,26,27,28,29,30,17,18,19,20,21,22,49,50,1,2,51,52,3,4,5,6,53,7,8,9,10,54,55,56,57,60,61,63,64,58,59,62,65/E:(5,6)(57,58)/F:m/E:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s3;s4;;;;;s5;s6;s7;s8;s9;s10;s13;s14;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44s46;;s49;;;s51s52;s15s16s49;d9;d10;;s5s7;s6s8;;s9s51;s10s53;s50;s52;d57s60s63s64;s1;s2;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;s51;s52;s52;s53;s54;/rC:;5.7516,-2.7255,0;1.0015,0,0;6.5635,-2.1391,0;-.3065,.9518,0;6.0604,-3.6765,0;1.3133,.9518,0;7.3735,-2.7281,0;13.6827,4.9517,0;15.9653,3.2032,0;1.5883,-.8097,0;6.5651,-1.1391,0;-3.8026,3.1375,0;3.1085,-7.7121,0;22.6806,8.0022,0;23.9397,7.3584,0;-1.2577,1.2604,0;5.47,-4.4837,0;2.2648,1.2595,0;8.325,-2.4204,0;12.7312,4.644,0;16.273,2.2517,0;-4.1112,2.1863,0;3.6989,-6.905,0;-2.2089,1.5691,0;4.8796,-5.2908,0;3.2163,1.5672,0;9.2765,-2.1127,0;11.7797,4.3363,0;16.5807,1.3002,0;-3.1601,1.8777,0;4.2893,-6.0979,0;4.1678,1.8749,0;10.228,-1.8051,0;10.8282,4.0286,0;16.8884,.3487,0;5.1193,2.1825,0;11.1795,-1.4974,0;9.8767,3.721,0;15.9369,.041,0;6.0707,2.4902,0;12.131,-1.1897,0;8.9252,3.4133,0;14.9854,-.2666,0;7.0222,2.7979,0;13.0824,-.882,0;7.9737,3.1056,0;14.0339,-.5743,0;22.0368,6.743,0;21.0853,6.4353,0;15.3763,4.5892,0;17.2793,5.2046,0;16.3278,4.8969,0;22.9883,7.0507,0;13.8919,5.9295,0;14.9875,3.4125,0;18.8746,6.7714,0;.5008,1.5426,0;7.0608,-3.6828,0;19.49,4.8685,0;14.4249,4.2815,0;16.6355,3.9454,0;20.1338,6.1276,0;18.2308,5.5123,0;19.1823,5.8199,0;-.2944,-.4041,0;5.2763,-2.5703,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;7.0651,-1.1399,0;6.0651,-1.1383,0;6.5659,-.6391,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;2.7049,-7.417,0;3.5121,-8.0073,0;2.8133,-8.1157,0;22.2048,7.8483,0;23.1563,8.156,0;22.5267,8.4779,0;23.7859,7.8341,0;24.0936,6.8826,0;24.4155,7.5122,0;-1.412,.7848,0;-1.1034,1.736,0;5.0665,-4.1885,0;5.8736,-4.7788,0;2.4186,.7837,0;2.1109,1.7352,0;8.4788,-2.8962,0;8.1712,-1.9447,0;12.5773,5.1198,0;12.885,4.1683,0;15.7973,2.0979,0;16.7488,2.4055,0;-4.2655,1.7107,0;-4.5868,2.3406,0;4.1024,-7.2002,0;3.2953,-6.6098,0;-2.3632,1.0935,0;-2.0546,2.0446,0;4.4761,-4.9956,0;5.2832,-5.586,0;3.3701,1.0914,0;3.0624,2.0429,0;9.4303,-2.5885,0;9.1226,-1.637,0;11.6258,4.8121,0;11.9335,3.8606,0;16.105,1.1464,0;17.0565,1.4541,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.6928,-6.3931,0;3.8857,-5.8027,0;4.3216,1.3991,0;4.0139,2.3506,0;10.3818,-2.2808,0;10.0741,-1.3293,0;10.6743,4.5044,0;10.982,3.5529,0;17.3641,.5026,0;17.0422,-.127,0;5.2731,1.7068,0;4.9654,2.6583,0;11.3333,-1.9731,0;11.0256,-1.0216,0;9.7229,4.1967,0;10.0305,3.2452,0;15.7831,.5168,0;16.0908,-.4347,0;6.2246,2.0145,0;5.9169,2.966,0;12.2848,-1.6654,0;11.9771,-.7139,0;8.7714,3.889,0;9.0791,2.9375,0;14.8316,.2091,0;15.1393,-.7424,0;7.1761,2.3222,0;6.8684,3.2736,0;13.2363,-1.3578,0;12.9286,-.4063,0;7.8199,3.5813,0;8.1276,2.6298,0;13.8801,-.0986,0;14.1878,-1.0501,0;21.8829,7.2187,0;22.1906,6.2672,0;21.2391,5.9596,0;20.9314,6.9111,0;15.2225,5.0649,0;15.5302,4.1135,0;17.4332,4.7288,0;17.1255,5.6803,0;16.174,5.3726,0;23.1421,6.5749,0;
DuplicatesChEBI184310_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184310_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184310_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184310_s0_p7.sdf