CompChem-Database: details for selected entry

ChEBI180896_s0 (96682)

FormulaC54H97NO10P
MW951.33
InChIKeySGOQUQDMDJKZFJ-WCFUNVDWNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms163
Number_Heavy_Atoms66
Number_Rings2
Number_Bonds164
Rotat_Bonds45
Unbranched_Chain12
Chiral_Centers1
ONatoms11
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP15.35
logP14.4536
PSA144.45
MR274.636
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-496.31372
PM7_Total_Energy_ev-11257.07592
PM7_Electronic_Energy_ev-170436.95364
PM7_Dipole_Debye19.68983
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.746
PM7_LUMO_Energy_ev-3.871
PM7_COSMO_Area_square_ang857.94
PM7_COSMO_Volue_cubic_ang1354.47
PM7_Electron_Affinity_ev3.871
PM7_Ionization_Energy_ev9.746
PM7_Energy_Gap_ev5.875
PM7_Global_Hardness_ev2.9375
PM7_Global_Softness_ev0.3404255319148936
PM7_Chemical_Potential_ev-6.8085
PM7_Electronigativity_ev6.8085
PM7_Back_Donation_Energy_ev-0.734375
PM7_Electrophilicity_ev7.890327191489361
OPENEYE_Name2-[[(2~{S})-2-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-3-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESc1(c(c(oc1CCCCC)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC
InChI1/C54H96NO10P/c1-10-12-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-14-15-17-23-27-33-39-54(57)63-48(43-62-66(58,59)61-41-40-55(7,8)9)42-60-53(56)38-32-26-22-19-18-21-25-31-37-52-47(6)45(4)50(65-52)35-29-13-11-2/h48H,10-43H2,1-9H3/p+1/fC54H97NO10P/h58H/q+1
InChI_3D1S/C54H96NO10P/c1-10-12-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-14-15-17-23-27-33-39-54(57)63-48(43-62-66(58,59)61-41-40-55(7,8)9)42-60-53(56)38-32-26-22-19-18-21-25-31-37-52-47(6)45(4)50(65-52)35-29-13-11-2/h48H,10-43H2,1-9H3/p+1/t48-/m0/s1
AuxInfo1/1/N:16,15,12,11,14,13,17,18,19,27,26,35,34,48,49,45,47,44,46,41,40,42,43,37,36,38,39,29,28,31,30,32,33,21,20,23,22,24,25,50,51,52,53,2,1,4,3,54,6,5,8,7,9,10,55,56,57,58,61,62,64,65,63,60,59,66/E:(7,8,9)(58,59)/F:16,15,12,11,14,13,17,18,19,27,26,35,34,48,49,45,47,44,46,41,40,42,43,37,36,38,39,29,28,31,30,32,33,21,20,23,22,24,25,50,51,52,53,2,1,4,3,54,6,5,8,7,9,10,55,56,57,61,58,62,64,65,63,60,59,66/E:(7,8,9)/CRV:55+1,59-1/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;;;s5;s6;s7;s8;s9;s10;s15;s16;s20;s21;s22;s23;s24;s25;s26s28;s27s29;s30;s31;s32;s33;s36;s37;s38;s39;s40;s41;s42s44;s43;s45;s47s48;;s50;;;s52s53;s17s18s19s50;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;s18;s19;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;s61;/rC:;21.5263,18.3171,0;1.0015,0,0;20.6589,17.8163,0;-.3065,.9518,0;22.2676,17.646,0;1.3133,.9518,0;20.8648,16.8361,0;11.7797,4.3363,0;12.1526,7.1874,0;-.5888,-.8082,0;21.6321,19.3114,0;1.5883,-.8097,0;19.7459,18.2241,0;-3.8026,3.1375,0;27.1579,18.6876,0;11.6288,12.3761,0;10.2164,12.304,0;11.7008,10.9637,0;-1.2577,1.2604,0;23.2457,17.8543,0;2.2648,1.2595,0;20.1946,16.0939,0;10.8282,4.0286,0;12.8227,7.9296,0;-4.1112,2.1863,0;26.1798,18.4793,0;-2.2089,1.5691,0;24.2237,18.0627,0;3.2163,1.5672,0;19.5245,15.3517,0;9.8767,3.721,0;13.4929,8.6719,0;-3.1601,1.8777,0;25.2018,18.271,0;4.1678,1.8749,0;18.8543,14.6095,0;8.9252,3.4133,0;14.1631,9.4141,0;5.1193,2.1825,0;18.1841,13.8673,0;7.9737,3.1056,0;14.8333,10.1563,0;6.0707,2.4902,0;17.5139,13.1251,0;7.0222,2.7979,0;15.5034,10.8985,0;16.8438,12.3829,0;16.1736,11.6407,0;10.2884,10.8917,0;9.6183,10.1494,0;11.2467,5.9843,0;9.7623,7.3247,0;10.5045,6.6545,0;10.9586,11.6339,0;12.5219,3.6661,0;12.4603,6.236,0;7.5357,9.3352,0;.5008,1.5426,0;21.8638,16.7307,0;7.6078,7.9228,0;11.989,5.3142,0;11.1747,7.3967,0;8.9481,9.4072,0;9.0201,7.9949,0;8.2779,8.665,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;21.1349,19.3644,0;22.1293,19.2585,0;21.685,19.8086,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;19.542,17.7676,0;19.9498,18.6807,0;19.2893,18.4281,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;27.0537,19.1766,0;27.2621,18.1986,0;27.6469,18.7918,0;11.9999,12.041,0;11.2577,12.7112,0;11.9639,12.7472,0;10.5515,12.6751,0;9.8813,11.9329,0;9.8453,12.6391,0;11.3657,10.5926,0;12.0359,11.3348,0;12.0719,10.6286,0;-1.412,.7848,0;-1.1034,1.736,0;23.1415,18.3434,0;23.3498,17.3653,0;2.4186,.7837,0;2.1109,1.7352,0;20.5657,15.7588,0;19.8235,16.429,0;10.982,3.5529,0;10.6743,4.5044,0;13.1938,7.5946,0;12.4516,8.2647,0;-4.2655,1.7107,0;-4.5868,2.3406,0;26.284,17.9903,0;26.0757,18.9683,0;-2.3632,1.0935,0;-2.0546,2.0446,0;24.1196,18.5517,0;24.3279,17.5736,0;3.0624,2.0429,0;3.3701,1.0914,0;19.8956,15.0166,0;19.1534,15.6868,0;10.0305,3.2452,0;9.7229,4.1967,0;13.864,8.3368,0;13.1218,9.0069,0;-3.0057,2.3533,0;-3.3144,1.4021,0;25.3059,17.7819,0;25.0976,18.76,0;4.0139,2.3506,0;4.3216,1.3991,0;19.2254,14.2744,0;18.4832,14.9446,0;9.0791,2.9375,0;8.7714,3.889,0;14.5342,9.079,0;13.792,9.7491,0;4.9654,2.6583,0;5.2731,1.7068,0;18.5552,13.5322,0;17.813,14.2024,0;8.1276,2.6298,0;7.8199,3.5813,0;15.2044,9.8212,0;14.4622,10.4914,0;5.9169,2.966,0;6.2246,2.0145,0;17.885,12.79,0;17.1428,13.4602,0;7.1761,2.3222,0;6.8684,3.2736,0;15.8745,10.5634,0;15.1323,11.2336,0;17.2149,12.0478,0;16.4727,12.718,0;16.5447,11.3056,0;15.8025,11.9758,0;10.6595,10.5566,0;9.9173,11.2267,0;9.2472,10.4845,0;9.9894,9.8144,0;10.9117,5.6132,0;11.5818,6.3555,0;10.0974,7.6958,0;9.4273,6.9536,0;10.1695,6.2834,0;7.1188,8.0275,0;
DuplicatesChEBI180896_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180896_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180896_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180896_s0.sdf