CompChem-Database: details for selected entry

ChEBI16511_s0_p7 (5692)

FormulaC63H103NO12P2
MW1128.45
InChIKeyNEVJGTXBHJNFAZ-YLXULLMKNA-L
Entry_Date2023-11-01
Net_Charge-2
Number_Atoms183
Number_Heavy_Atoms78
Number_Rings1
Number_Bonds183
Rotat_Bonds45
Unbranched_Chain3
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP6.23
logP16.8028
PSA220.93
MR328.105
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-771.88743
PM7_Total_Energy_ev-13218.53584
PM7_Electronic_Energy_ev-227698.63438
PM7_Dipole_Debye40.23274
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-2.595
PM7_LUMO_Energy_ev3.729
PM7_COSMO_Area_square_ang877.83
PM7_COSMO_Volue_cubic_ang1591.49
PM7_Electron_Affinity_ev-3.729
PM7_Ionization_Energy_ev2.595
PM7_Energy_Gap_ev6.324
PM7_Global_Hardness_ev3.162
PM7_Global_Softness_ev0.3162555344718533
PM7_Chemical_Potential_ev0.567
PM7_Electronigativity_ev-0.567
PM7_Back_Donation_Energy_ev-0.7905
PM7_Electrophilicity_ev0.050836337760910816
OPENEYE_Name[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [oxido-[(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[P@](=O)(O[P@](=O)(OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)/C)/C)/C)/C)/C)/C)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI1/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/fC63H103NO12P2/h64H/q-2
InChI_3D1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63+/m1/s1
AuxInfo1/1/N:29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,1,53,2,54,3,55,4,56,5,57,6,58,7,59,8,60,9,61,10,62,11,52,63,12,13,14,15,16,17,18,19,20,21,22,23,27,24,26,25,28,64,71,65,70,69,67,73,66,72,75,68,74,76,78,77/E:(1,2)(69,70)(71,72)/F:m/E:m/rA:181cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOO-O-OOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;;;s24;s25;s26;s24;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13s42;s14s43;s15s44;s16s45;s17s46;s18s47;s19s48;s20s49;s21s50;s22s51;s27;s23s24;d23;;;s27s28;s25;s26;s63;;;s28;s52;;d66s72s74s76;d67s73s75s76;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;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;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s69;s70;s71;/rC:16.1161,-25.3777,0;13.1988,-23.2589,0;10.2815,-21.1402,0;7.3641,-19.0214,0;4.4468,-16.9027,0;1.5294,-14.7839,0;-.0633,-11.5492,0;-1.656,-8.3145,0;-3.2487,-5.0798,0;-6.166,-2.9611,0;-7.7587,.2736,0;17.1006,-25.2021,0;14.1833,-23.0834,0;11.2659,-20.9646,0;8.3486,-18.8459,0;5.4312,-16.7271,0;2.5139,-14.6084,0;-.4035,-12.4896,0;-1.9962,-9.2549,0;-3.5889,-6.0202,0;-5.1816,-2.7855,0;-8.0989,-.6668,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;17.7449,-25.9669,0;17.4408,-24.2617,0;14.5234,-22.143,0;11.6061,-20.0242,0;8.6888,-17.9055,0;5.7714,-15.7867,0;2.8541,-13.668,0;-1.3879,-12.6652,0;-2.9806,-9.4305,0;-4.5733,-6.1958,0;-4.8414,-1.8451,0;-9.0834,-.8423,0;-2.7875,-2.264,0;15.4719,-24.6129,0;12.5545,-22.4942,0;9.6372,-20.3754,0;6.7198,-18.2567,0;3.8025,-16.1379,0;.8851,-14.0192,0;-.7076,-10.7845,0;-2.3003,-7.5498,0;-3.893,-4.3151,0;-6.8103,-2.1963,0;-6.7743,.4492,0;14.8276,-23.8481,0;11.9102,-21.7294,0;8.9929,-19.6106,0;6.0755,-17.4919,0;3.1582,-15.3731,0;.2408,-13.2544,0;-1.3519,-10.0197,0;-2.9446,-6.785,0;-4.5373,-3.5503,0;-7.4546,-1.4315,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-3.012,2.136,0;-4.6298,-.1841,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.6608,.1671,0;-4.9809,1.7848,0;-1.852,1.3271,0;-5.7898,.6248,0;-3.8209,.9759,0;-2.8364,1.1515,0;-4.8054,.8004,0;15.9461,-25.8479,0;13.0287,-23.7291,0;10.1114,-21.6104,0;7.194,-19.4916,0;4.2767,-17.3729,0;1.3593,-15.2541,0;.429,-11.4614,0;-1.1638,-8.2268,0;-2.7565,-4.9921,0;-6.3361,-3.4313,0;-8.0809,.656,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;17.3625,-26.289,0;18.0671,-26.3493,0;18.1273,-25.6447,0;17.911,-24.4318,0;16.9706,-24.0917,0;17.6109,-23.7916,0;14.0533,-21.9729,0;14.9936,-22.3131,0;14.6935,-21.6728,0;11.1359,-19.8542,0;12.0763,-20.1943,0;11.7762,-19.5541,0;8.2186,-17.7354,0;9.1589,-18.0756,0;8.8588,-17.4353,0;5.3012,-15.6167,0;6.2416,-15.9568,0;5.9415,-15.3166,0;2.3839,-13.4979,0;3.0241,-13.1978,0;3.3242,-13.8381,0;-1.4757,-12.173,0;-1.3001,-13.1574,0;-1.8801,-12.753,0;-3.0684,-8.9383,0;-2.8928,-9.9227,0;-3.4729,-9.5183,0;-4.6611,-5.7036,0;-4.4855,-6.688,0;-5.0656,-6.2836,0;-5.3116,-1.6751,0;-4.3712,-2.0152,0;-4.6713,-1.375,0;-9.1712,-.3501,0;-8.9956,-1.3346,0;-9.5756,-.9301,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;15.0895,-24.9351,0;15.8542,-24.2908,0;12.1721,-22.8163,0;12.9369,-22.172,0;9.2548,-20.6976,0;10.0196,-20.0533,0;6.3374,-18.5788,0;7.1022,-17.9345,0;3.4201,-16.4601,0;4.1849,-15.8158,0;1.2675,-13.697,0;.5027,-14.3413,0;-.3252,-10.4623,0;-1.09,-11.1066,0;-1.9179,-7.2276,0;-2.6827,-7.8719,0;-4.2754,-4.6372,0;-3.5106,-3.9929,0;-6.4279,-1.8742,0;-7.1927,-2.5185,0;-6.8621,.9414,0;-6.6865,-.043,0;15.21,-23.526,0;14.4452,-24.1703,0;12.2926,-21.4072,0;11.5278,-22.0515,0;9.3753,-19.2885,0;8.6105,-19.9328,0;6.4579,-17.1697,0;5.6931,-17.814,0;3.5406,-15.051,0;2.7758,-15.6953,0;-.1415,-13.5765,0;.6232,-12.9322,0;-1.7343,-10.3418,0;-.9695,-9.6975,0;-3.327,-7.1071,0;-2.5622,-6.4628,0;-4.1549,-3.2281,0;-4.9197,-3.8724,0;-7.837,-1.7537,0;-7.0722,-1.1094,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
DuplicatesChEBI16511_s0_p7;ChEBI60047_s0;ChEBI62958_s0_p7;ChEBI62959_s0;ChEBI74214_s0;ChEBI74218_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16511_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16511_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16511_s0_p7.sdf