CompChem-Database: details for selected entry

ChEBI184411_s0_p7 (99137)

FormulaC54H96NO10P
MW950.33
InChIKeyLBVHTELILAZDHC-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms66
Number_Rings2
Number_Bonds164
Rotat_Bonds47
Unbranched_Chain12
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP15.14
logP13.7208
PSA161.06
MR276.321
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-624.91817
PM7_Total_Energy_ev-11249.31444
PM7_Electronic_Energy_ev-165996.15763
PM7_Dipole_Debye11.52925
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.307
PM7_LUMO_Energy_ev0.378
PM7_COSMO_Area_square_ang839.62
PM7_COSMO_Volue_cubic_ang1340.1
PM7_Electron_Affinity_ev-0.378
PM7_Ionization_Energy_ev8.307
PM7_Energy_Gap_ev8.685
PM7_Global_Hardness_ev4.3425
PM7_Global_Softness_ev0.23028209556706966
PM7_Chemical_Potential_ev-3.9645
PM7_Electronigativity_ev3.9645
PM7_Back_Donation_Energy_ev-1.085625
PM7_Electrophilicity_ev1.8097018134715026
OPENEYE_Name[(2~{R})-2,3-bis[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]propyl] 2-(methylammonio)ethyl phosphate
SMILESc1(c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO[P@](=O)(OCC[NH2+]C)O
InChI1/C54H96NO10P/c1-8-10-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-12-14-18-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55-7)63-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(6)45(4)50(65-52)35-29-11-9-2/h48,55H,8-43H2,1-7H3,(H,58,59)/f/h55H
InChI_3D1S/C54H96NO10P/c1-8-10-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-12-14-18-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55-7)63-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(6)45(4)50(65-52)35-29-11-9-2/h48,55H,8-43H2,1-7H3,(H,58,59)/p+1/t48-/m1/s1
AuxInfo1/1/N:15,16,11,12,13,14,17,24,25,32,33,46,47,48,49,42,43,44,45,38,39,40,41,34,35,36,37,26,27,28,29,30,31,18,19,20,21,22,23,50,51,52,53,1,2,3,4,54,5,6,7,8,9,10,55,56,57,58,61,62,64,65,63,59,60,66/E:(58,59)/F:m/E:m/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;s5;s6;s7;s8;s9;s10;s15;s16;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28;s29;s30;s31;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s46;s45s47;;s50;;;s52s53;s17s50;d9;d10;;s5s7;s6s8;;s9s52;s10s54;s51;s53;d58s61s64s65;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s53;s54;s55;s55;/rC:;10.5121,21.697,0;1.0015,0,0;11.0985,20.8851,0;-.3065,.9518,0;9.5611,21.3881,0;1.3133,.9518,0;10.5095,20.075,0;13.6827,4.9517,0;14.5094,7.7057,0;-.5888,-.8082,0;10.8225,22.6476,0;1.5883,-.8097,0;12.0985,20.8835,0;-3.8026,3.1375,0;5.5254,24.3401,0;23.4068,9.0064,0;-1.2577,1.2604,0;8.7539,21.9785,0;2.2648,1.2595,0;10.8172,19.1235,0;12.7312,4.644,0;14.2017,8.6572,0;-4.1112,2.1863,0;6.3326,23.7497,0;-2.2089,1.5691,0;7.9468,22.5689,0;3.2163,1.5672,0;11.1248,18.1721,0;11.7797,4.3363,0;13.894,9.6087,0;-3.1601,1.8777,0;7.1397,23.1593,0;4.1678,1.8749,0;11.4325,17.2206,0;10.8282,4.0286,0;13.5863,10.5601,0;5.1193,2.1825,0;11.7402,16.2691,0;9.8767,3.721,0;13.2786,11.5116,0;6.0707,2.4902,0;12.0479,15.3176,0;8.9252,3.4133,0;12.971,12.4631,0;7.0222,2.7979,0;12.3556,14.3661,0;7.9737,3.1056,0;12.6633,13.4146,0;21.5038,8.391,0;20.5524,8.0833,0;14.8434,6.2372,0;16.7464,6.8526,0;15.7949,6.5449,0;22.4553,8.6987,0;14.4249,4.2815,0;13.8392,6.9635,0;18.3417,8.4194,0;.5008,1.5426,0;9.5548,20.3878,0;18.9571,6.5165,0;13.8919,5.9295,0;15.4872,7.4964,0;19.6009,7.7756,0;17.6979,7.1603,0;18.6494,7.468,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;11.2978,22.4923,0;10.3472,22.8028,0;10.9778,23.1229,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;12.0977,20.3835,0;12.0993,21.3835,0;12.5985,20.8827,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;5.8206,24.7436,0;5.2303,23.9365,0;5.1219,24.6352,0;23.253,9.4821,0;23.5607,8.5306,0;23.8826,9.1602,0;-1.412,.7848,0;-1.1034,1.736,0;9.0491,22.3821,0;8.4587,21.575,0;2.1109,1.7352,0;2.4186,.7837,0;11.2929,19.2774,0;10.3414,18.9697,0;12.885,4.1683,0;12.5773,5.1197,0;14.6774,8.811,0;13.7259,8.5033,0;-4.2655,1.7107,0;-4.5868,2.3406,0;6.0374,23.3461,0;6.6278,24.1532,0;-2.3632,1.0935,0;-2.0546,2.0446,0;8.242,22.9725,0;7.6516,22.1653,0;3.0624,2.0429,0;3.3701,1.0914,0;11.6006,18.3259,0;10.6491,18.0182,0;11.9335,3.8606,0;11.6258,4.8121,0;13.4183,9.4548,0;14.3697,9.7625,0;-3.0057,2.3533,0;-3.3144,1.4021,0;6.8445,22.7557,0;7.4349,23.5629,0;4.0139,2.3506,0;4.3216,1.3991,0;11.9083,17.3744,0;10.9568,17.0667,0;10.982,3.5529,0;10.6743,4.5044,0;13.1106,10.4063,0;14.0621,10.714,0;4.9654,2.6583,0;5.2731,1.7068,0;12.216,16.4229,0;11.2645,16.1152,0;10.0305,3.2452,0;9.7229,4.1967,0;12.8029,11.3578,0;13.7544,11.6655,0;5.9169,2.966,0;6.2246,2.0145,0;12.5236,15.4714,0;11.5722,15.1637,0;9.0791,2.9375,0;8.7714,3.889,0;12.4952,12.3093,0;13.4467,12.617,0;6.8684,3.2736,0;7.1761,2.3222,0;12.8313,14.5199,0;11.8798,14.2123,0;8.1276,2.6298,0;7.8199,3.5813,0;12.1875,13.2608,0;13.139,13.5685,0;21.35,8.8668,0;21.6577,7.9153,0;20.7062,7.6076,0;20.3985,8.5591,0;14.9973,5.7615,0;14.6896,6.713,0;16.5926,7.3283,0;16.9002,6.3768,0;15.9488,6.0692,0;22.6092,8.2229,0;22.3015,9.1744,0;
DuplicatesChEBI184411_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184411_s0_p7.sdf