CompChem-Database: details for selected entry

ChEBI185125_s0_p7 (99788)

FormulaC52H89NO12P
MW951.25
InChIKeyVPFVHYPUQNLVRM-HZCOKWDRNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms157
Number_Heavy_Atoms66
Number_Rings2
Number_Bonds158
Rotat_Bonds46
Unbranched_Chain12
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP10.9
logP12.4425
PSA209.39
MR268.384
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-763.01562
PM7_Total_Energy_ev-11502.97172
PM7_Electronic_Energy_ev-162248.50034
PM7_Dipole_Debye43.63406
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.192
PM7_LUMO_Energy_ev1.848
PM7_COSMO_Area_square_ang880.31
PM7_COSMO_Volue_cubic_ang1312.63
PM7_Electron_Affinity_ev-1.848
PM7_Ionization_Energy_ev6.192
PM7_Energy_Gap_ev8.04
PM7_Global_Hardness_ev4.02
PM7_Global_Softness_ev0.24875621890547264
PM7_Chemical_Potential_ev-2.172
PM7_Electronigativity_ev2.172
PM7_Back_Donation_Energy_ev-1.005
PM7_Electrophilicity_ev0.5867641791044776
OPENEYE_Name(2~{R})-2-azaniumyl-3-[[(2~{S})-3-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-2-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESc1(c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O
InChI1/C52H90NO12P/c1-7-9-25-31-46-40(3)42(5)48(64-46)33-27-21-17-13-11-12-14-19-23-29-35-50(54)60-37-44(38-61-66(58,59)62-39-45(53)52(56)57)63-51(55)36-30-24-20-16-15-18-22-28-34-49-43(6)41(4)47(65-49)32-26-10-8-2/h44-45H,7-39,53H2,1-6H3,(H,56,57)(H,58,59)/p-1/fC52H89NO12P/h53H/q-1
InChI_3D1S/C52H90NO12P/c1-7-9-25-31-46-40(3)42(5)48(64-46)33-27-21-17-13-11-12-14-19-23-29-35-50(54)60-37-44(38-61-66(58,59)62-39-45(53)52(56)57)63-51(55)36-30-24-20-16-15-18-22-28-34-49-43(6)41(4)47(65-49)32-26-10-8-2/h44-45H,7-39,53H2,1-6H3,(H,56,57)(H,58,59)/p+1/t44-,45+/m0/s1
AuxInfo1/1/N:17,16,13,12,15,14,25,24,33,32,46,47,43,44,42,45,39,38,40,41,35,34,36,37,27,26,29,28,30,31,19,18,21,20,22,23,49,50,48,2,1,4,3,52,51,6,5,8,7,9,10,11,53,54,55,56,60,57,61,62,65,64,63,59,58,66/E:(56,57)(58,59)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28;s29;s30;s31;s34;s35;s36;s37;s38;s39;s40;s41s42;s43;s44s46;;;;s11s48;s49s50;s51;d9;d10;d11;;s5s7;s6s8;s11;;s9s49;s10s52;s48;s50;d57s61s64s65;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;s52;s53;s53;s53;/rC:;26.766,4.0667,0;1.0015,0,0;25.9542,3.4803,0;-.3065,.9518,0;26.4572,5.0178,0;1.3133,.9518,0;25.1441,4.0694,0;12.7748,.0695,0;10.4921,1.818,0;4.113,-.7703,0;-.5888,-.8082,0;27.7166,3.7563,0;1.5883,-.8097,0;25.9526,2.4803,0;-3.8026,3.1375,0;29.4091,9.0534,0;-1.2577,1.2604,0;27.0476,5.8249,0;2.2648,1.2595,0;24.1926,3.7617,0;13.7262,.3772,0;10.1844,2.7695,0;-4.1112,2.1863,0;28.8188,8.2463,0;-2.2089,1.5691,0;27.638,6.632,0;3.2163,1.5672,0;23.2411,3.454,0;14.6777,.6848,0;9.8767,3.721,0;-3.1601,1.8777,0;28.2284,7.4392,0;4.1678,1.8749,0;22.2896,3.1463,0;15.6292,.9925,0;8.9252,3.4133,0;5.1193,2.1825,0;21.3382,2.8386,0;16.5807,1.3002,0;7.9737,3.1056,0;6.0707,2.4902,0;20.3867,2.531,0;17.5322,1.6079,0;7.0222,2.7979,0;19.4352,2.2233,0;18.4837,1.9156,0;5.3721,-1.4141,0;11.0811,.432,0;9.1781,-.1834,0;4.4206,-1.7218,0;10.1296,.1243,0;3.4692,-2.0295,0;12.5655,-.9084,0;11.4699,1.6087,0;4.7831,-.0281,0;6.9674,.1527,0;.5008,1.5426,0;25.4569,5.024,0;3.1351,-.5611,0;7.5828,-1.7503,0;12.0326,.7396,0;9.8219,1.0758,0;6.3236,-1.1065,0;8.2266,-.4911,0;7.2751,-.7988,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;27.5614,3.281,0;27.8719,4.2316,0;28.1919,3.6011,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;25.4526,2.4811,0;26.4526,2.4795,0;25.9518,1.9803,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;29.8127,8.7582,0;29.0056,9.3486,0;29.7043,9.457,0;-1.412,.7848,0;-1.1034,1.736,0;27.4512,5.5297,0;26.644,6.1201,0;2.4186,.7837,0;2.1109,1.7352,0;24.0388,4.2374,0;24.3465,3.2859,0;13.8801,-.0986,0;13.5724,.8529,0;10.6601,2.9233,0;9.7086,2.6156,0;-4.2655,1.7107,0;-4.5868,2.3406,0;28.4152,8.5415,0;29.2223,7.9511,0;-2.3632,1.0935,0;-2.0546,2.0446,0;28.0415,6.3368,0;27.2344,6.9272,0;3.3701,1.0914,0;3.0624,2.0429,0;23.0873,3.9297,0;23.395,2.9783,0;14.8316,.2091,0;14.5239,1.1606,0;9.7229,4.1967,0;10.3524,3.8748,0;-3.0057,2.3533,0;-3.3144,1.4021,0;27.8248,7.7343,0;28.6319,7.144,0;4.0139,2.3506,0;4.3216,1.3991,0;22.1358,3.6221,0;22.4435,2.6706,0;15.7831,.5168,0;15.4754,1.4683,0;8.7714,3.889,0;9.0791,2.9375,0;5.2731,1.7068,0;4.9654,2.6583,0;21.1843,3.3144,0;21.492,2.3629,0;16.7346,.8245,0;16.4269,1.776,0;7.8199,3.5813,0;8.1276,2.6298,0;6.2246,2.0145,0;5.9169,2.966,0;20.2328,3.0067,0;20.5405,2.0552,0;17.686,1.1322,0;17.3784,2.0836,0;6.8684,3.2736,0;7.1761,2.3222,0;19.2813,2.699,0;19.589,1.7475,0;18.6375,1.4398,0;18.3298,2.3913,0;5.2183,-.9384,0;5.526,-1.8899,0;11.2349,-.0438,0;10.9272,.9077,0;9.0242,.2923,0;9.3319,-.6591,0;4.5745,-2.1976,0;10.2834,-.3515,0;3.623,-2.5053,0;3.3153,-1.5538,0;2.9934,-2.1833,0;
DuplicatesChEBI185125_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185125_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185125_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185125_s0_p7.sdf