CompChem-Database: details for selected entry

ChEBI180851_s0 (96630)

FormulaC55H99NO10P
MW965.36
InChIKeyJPXWGKKIQVJFMS-LKYMZGBGNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms166
Number_Heavy_Atoms67
Number_Rings2
Number_Bonds167
Rotat_Bonds47
Unbranched_Chain12
Chiral_Centers1
ONatoms11
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP16.04
logP14.9254
PSA144.45
MR279.284
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-496.45138
PM7_Total_Energy_ev-11406.68479
PM7_Electronic_Energy_ev-178036.09191
PM7_Dipole_Debye18.34229
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.748
PM7_LUMO_Energy_ev-4.049
PM7_COSMO_Area_square_ang823.99
PM7_COSMO_Volue_cubic_ang1388.65
PM7_Electron_Affinity_ev4.049
PM7_Ionization_Energy_ev9.748
PM7_Energy_Gap_ev5.699
PM7_Global_Hardness_ev2.8495
PM7_Global_Softness_ev0.350938761186173
PM7_Chemical_Potential_ev-6.8985
PM7_Electronigativity_ev6.8985
PM7_Back_Donation_Energy_ev-0.712375
PM7_Electrophilicity_ev8.350465388664677
OPENEYE_Name2-[[(2~{S})-2-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-3-[13-(3-methyl-5-pentyl-2-furyl)tridecanoyloxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESc1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C55H98NO10P/c1-9-11-29-35-49-43-46(3)51(64-49)36-31-25-21-17-13-15-19-23-27-33-39-54(57)61-44-50(45-63-67(59,60)62-42-41-56(6,7)8)65-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(5)47(4)52(66-53)37-30-12-10-2/h43,50H,9-42,44-45H2,1-8H3/p+1/fC55H99NO10P/h59H/q+1
InChI_3D1S/C55H98NO10P/c1-9-11-29-35-49-43-46(3)51(64-49)36-31-25-21-17-13-15-19-23-27-33-39-54(57)61-44-50(45-63-67(59,60)62-42-41-56(6,7)8)65-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(5)47(4)52(66-53)37-30-12-10-2/h43,50H,9-42,44-45H2,1-8H3/p+1/t50-/m0/s1
AuxInfo1/1/N:14,15,11,12,13,16,17,18,25,26,33,34,47,48,49,50,43,44,45,46,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,51,52,1,53,54,2,3,4,5,55,6,7,8,9,10,56,57,58,59,62,63,65,66,60,64,61,67/E:(6,7,8)(59,60)/F:14,15,11,12,13,16,17,18,25,26,33,34,47,48,49,50,43,44,45,46,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,51,52,1,53,54,2,3,4,5,55,6,7,8,9,10,56,57,58,62,59,63,65,66,60,64,61,67/E:(6,7,8)/CRV:56+1,60-1/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;;;;s5;s6;s7;s8;s9;s10;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s30;s31;s32;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s47;s46s48;;s51;;;s53s54;s16s17s18s51;d9;d10;;s5s6;s7s8;;s9s53;s10s55;s52;s54;d59s62s65s66;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;s54;s55;s62;/rC:;1.0015,0,0;23.4292,18.9324,0;22.5619,18.4317,0;-.3065,.9518,0;1.3133,.9518,0;24.1706,18.2614,0;22.7678,17.4515,0;13.6827,4.9517,0;14.0555,7.8028,0;1.5883,-.8097,0;23.5351,19.9268,0;21.6489,18.8395,0;-3.8026,3.1375,0;29.0609,19.303,0;13.5318,12.9914,0;12.1194,12.9194,0;13.6038,11.5791,0;-1.2577,1.2604,0;2.2648,1.2595,0;25.1486,18.4697,0;22.0976,16.7093,0;12.7312,4.644,0;14.7257,8.545,0;-4.1112,2.1863,0;28.0828,19.0947,0;-2.2089,1.5691,0;3.2163,1.5672,0;26.1267,18.678,0;21.4274,15.9671,0;11.7797,4.3363,0;15.3959,9.2872,0;-3.1601,1.8777,0;27.1048,18.8863,0;4.1678,1.8749,0;20.7573,15.2249,0;10.8282,4.0286,0;16.0661,10.0294,0;5.1193,2.1825,0;20.0871,14.4827,0;9.8767,3.721,0;16.7362,10.7716,0;6.0707,2.4902,0;19.4169,13.7405,0;8.9252,3.4133,0;17.4064,11.5138,0;7.0222,2.7979,0;18.7467,12.9983,0;7.9737,3.1056,0;18.0766,12.256,0;12.1914,11.507,0;11.5212,10.7648,0;13.1497,6.5997,0;11.6653,7.9401,0;12.4075,7.2699,0;12.8616,12.2492,0;14.4249,4.2815,0;14.3632,6.8513,0;9.4387,9.9506,0;.5008,1.5426,0;23.7668,17.3461,0;9.5107,8.5382,0;13.8919,5.9295,0;13.0777,8.0121,0;10.8511,10.0226,0;10.9231,8.6102,0;10.1809,9.2804,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;23.0379,19.9797,0;24.0323,19.8739,0;23.588,20.424,0;21.4449,18.383,0;21.8528,19.296,0;21.1923,19.0434,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;29.165,18.8139,0;28.9567,19.792,0;29.5499,19.4071,0;13.9029,12.6563,0;13.1607,13.3265,0;13.8668,13.3625,0;12.4545,13.2905,0;11.7843,12.5483,0;11.7483,13.2545,0;13.2687,11.208,0;13.9389,11.9502,0;13.9749,11.244,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;25.2528,17.9807,0;25.0445,18.9587,0;22.4687,16.3742,0;21.7265,17.0444,0;12.885,4.1683,0;12.5773,5.1197,0;15.0968,8.2099,0;14.3546,8.8801,0;-4.2655,1.7107,0;-4.5868,2.3406,0;27.9787,19.5837,0;28.187,18.6056,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;26.2309,18.189,0;26.0225,19.1671,0;21.7985,15.632,0;21.0563,16.3022,0;11.9335,3.8606,0;11.6258,4.8121,0;15.767,8.9521,0;15.0248,9.6223,0;-3.0057,2.3533,0;-3.3144,1.4021,0;27.0006,19.3754,0;27.2089,18.3973,0;4.0139,2.3506,0;4.3216,1.3991,0;21.1284,14.8898,0;20.3862,15.56,0;10.982,3.5529,0;10.6743,4.5044,0;16.4372,9.6943,0;15.695,10.3645,0;4.9654,2.6583,0;5.2731,1.7068,0;20.4582,14.1476,0;19.716,14.8178,0;10.0305,3.2452,0;9.7229,4.1967,0;17.1073,10.4365,0;16.3651,11.1067,0;5.9169,2.966,0;6.2246,2.0145,0;19.788,13.4054,0;19.0458,14.0755,0;9.0791,2.9375,0;8.7714,3.889,0;17.7775,11.1788,0;17.0353,11.8489,0;6.8684,3.2736,0;7.1761,2.3222,0;18.3756,13.3333,0;19.1179,12.6632,0;8.1276,2.6298,0;7.8199,3.5813,0;18.4477,11.921,0;17.7055,12.5911,0;12.5625,11.1719,0;11.8203,11.8421,0;11.1501,11.0999,0;11.8923,10.4297,0;12.8146,6.2286,0;13.4848,6.9708,0;12.0004,8.3112,0;11.3302,7.569,0;12.0724,6.8988,0;9.0218,8.6428,0;
DuplicatesChEBI180851_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180851_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180851_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180851_s0.sdf