CompChem-Database: details for selected entry

ChEBI186876_s0_p7 (101360)

FormulaC49H83NO12P
MW909.17
InChIKeyRMPARCFPBKUTMF-JJMWYWDWNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms148
Number_Heavy_Atoms63
Number_Rings2
Number_Bonds149
Rotat_Bonds44
Unbranched_Chain10
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP9.62
logP11.3539
PSA209.39
MR253.804
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-742.03483
PM7_Total_Energy_ev-11052.99996
PM7_Electronic_Energy_ev-148696.73975
PM7_Dipole_Debye43.28655
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.18
PM7_LUMO_Energy_ev1.831
PM7_COSMO_Area_square_ang847.92
PM7_COSMO_Volue_cubic_ang1276.75
PM7_Electron_Affinity_ev-1.831
PM7_Ionization_Energy_ev6.18
PM7_Energy_Gap_ev8.011
PM7_Global_Hardness_ev4.0055
PM7_Global_Softness_ev0.24965672200724004
PM7_Chemical_Potential_ev-2.1745
PM7_Electronigativity_ev2.1745
PM7_Back_Donation_Energy_ev-1.001375
PM7_Electrophilicity_ev0.5902446947946574
OPENEYE_Name(2~{R})-2-azaniumyl-3-[[(2~{S})-3-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-2-[11-(3-methyl-5-pentyl-2-furyl)undecanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESc1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C
Canonical_SMILESCCCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC)C
InChI1/C49H84NO12P/c1-6-8-22-28-41-34-38(3)44(60-41)29-24-18-14-10-13-17-21-27-33-48(52)61-42(36-58-63(55,56)59-37-43(50)49(53)54)35-57-47(51)32-26-20-16-12-11-15-19-25-31-46-40(5)39(4)45(62-46)30-23-9-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56)/p-1/fC49H83NO12P/h50H/q-1
InChI_3D1S/C49H84NO12P/c1-6-8-22-28-41-34-38(3)44(60-41)29-24-18-14-10-13-17-21-27-33-48(52)61-42(36-58-63(55,56)59-37-43(50)49(53)54)35-57-47(51)32-26-20-16-12-11-15-19-25-31-46-40(5)39(4)45(62-46)30-23-9-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56)/p+1/t42-,43+/m0/s1
AuxInfo1/1/N:15,16,12,13,14,23,24,31,32,41,42,43,44,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,46,47,45,2,3,4,5,49,48,6,7,8,9,10,11,50,51,52,53,57,54,58,59,62,61,55,60,56,63/E:(53,54)(55,56)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s27;s26;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39s42;s40s41;;;;s11s45;s46s47;s48;d9;d10;d11;;s5s6;s7s8;s11;;s9s46;s10s49;s45;s47;d54s58s61s62;s1;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;s49;s50;s50;s50;/rC:;1.0015,0,0;24.8631,3.4514,0;24.0512,2.865,0;-.3065,.9518,0;1.3133,.9518,0;24.5542,4.4024,0;23.2411,3.454,0;12.7748,.0695,0;10.4921,1.818,0;4.113,-.7703,0;1.5883,-.8097,0;25.8137,3.1409,0;24.0496,1.865,0;-3.8026,3.1375,0;27.5062,8.438,0;-1.2577,1.2604,0;2.2648,1.2595,0;25.1446,5.2095,0;22.2896,3.1463,0;13.7262,.3772,0;10.1844,2.7695,0;-4.1112,2.1863,0;26.9158,7.6309,0;-2.2089,1.5691,0;3.2163,1.5672,0;25.735,6.0167,0;21.3382,2.8386,0;14.6777,.6848,0;9.8767,3.721,0;-3.1601,1.8777,0;26.3254,6.8238,0;4.1678,1.8749,0;20.3867,2.531,0;15.6292,.9925,0;8.9252,3.4133,0;5.1193,2.1825,0;19.4352,2.2233,0;16.5807,1.3002,0;7.9737,3.1056,0;6.0707,2.4902,0;18.4837,1.9156,0;17.5322,1.6079,0;7.0222,2.7979,0;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;23.5539,4.4087,0;3.1351,-.5611,0;7.5828,-1.7503,0;12.0326,.7397,0;9.8219,1.0758,0;6.3236,-1.1065,0;8.2266,-.4911,0;7.2751,-.7988,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;25.6584,2.6656,0;25.9689,3.6162,0;26.289,2.9857,0;23.5496,1.8658,0;24.5496,1.8642,0;24.0488,1.365,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;27.9097,8.1428,0;27.1026,8.7332,0;27.8014,8.8416,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;25.5482,4.9144,0;24.7411,5.5047,0;22.1358,3.6221,0;22.4435,2.6706,0;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;26.5122,7.9261,0;27.3193,7.3357,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;26.1386,5.7215,0;25.3314,6.3119,0;21.1843,3.3144,0;21.492,2.3629,0;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;25.9218,7.119,0;26.729,6.5286,0;4.3216,1.3991,0;4.0139,2.3506,0;20.2328,3.0067,0;20.5405,2.0552,0;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;19.2813,2.699,0;19.589,1.7475,0;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;18.3298,2.3913,0;18.6375,1.4398,0;17.686,1.1322,0;17.3784,2.0836,0;6.8684,3.2736,0;7.1761,2.3222,0;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;
DuplicatesChEBI186876_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186876_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186876_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186876_s0_p7.sdf