CompChem-Database: details for selected entry

ChEBI10393_s0_p0 (4725)

FormulaC42H74N8O22
MW1043.09
InChIKeyUVSCRUWDVRYDQM-DXOIPQALNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms72
Number_Rings3
Number_Bonds148
Rotat_Bonds42
Unbranched_Chain5
Chiral_Centers20
ONatoms30
HB_Donor17
HB_Acceptor16
OpenEye_HB_Donors19
OpenEye_HB_Acceptors23
Lipinski_HB_Donors17
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP-8.58
logP-5.1951
PSA481.16
MR238.667
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-998.47972
PM7_Total_Energy_ev-14146.78516
PM7_Electronic_Energy_ev-209506.54507
PM7_Dipole_Debye7.60807
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.13
PM7_LUMO_Energy_ev0.04
PM7_COSMO_Area_square_ang826.59
PM7_COSMO_Volue_cubic_ang1239.53
PM7_Electron_Affinity_ev-0.04
PM7_Ionization_Energy_ev9.13
PM7_Energy_Gap_ev9.17
PM7_Global_Hardness_ev4.585
PM7_Global_Softness_ev0.21810250817884405
PM7_Chemical_Potential_ev-4.545
PM7_Electronigativity_ev4.545
PM7_Back_Donation_Energy_ev-1.14625
PM7_Electrophilicity_ev2.252674482006543
OPENEYE_Name(2~{R})-2-[[(2~{S})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-(ethylamino)-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-6-amino-hexanoyl]amino]propanoic acid
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NCC)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCCN)C)C)CO)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@H]1[C@@H](NCC)[C@@H](O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO)C)C
InChI1/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/f/h46-50,64H,44H2
InChI_3D1S/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/t16-,17+,18+,20+,21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32+,33+,34-,40-,41-,42-/m0/s1
AuxInfo1/1/N:24,25,27,26,23,36,33,34,35,32,28,37,29,30,31,39,42,41,1,38,40,17,18,19,2,8,9,13,10,12,16,14,15,11,3,4,6,5,7,21,20,22,44,43,50,48,49,45,46,47,67,68,69,51,52,64,62,63,65,53,54,56,55,57,61,66,72,60,58,59,71,70/E:(64,65)/F:24,25,27,26,23,36,33,34,35,32,28,37,29,30,31,39,42,41,1,38,40,17,18,19,2,8,9,13,10,12,16,14,15,11,3,4,6,5,7,21,20,22,44,43,50,48,49,45,46,47,67,68,69,51,52,64,62,63,65,53,54,56,55,61,57,66,72,60,58,59,71,70/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;;s12;s10;s11;s12;s13;s14;s15;s8;s9;s16;s1;;;;;s2;s17;s18;s19;s28;;s33;s33;s24;s34;s3s32;s4s25;s5s35;s6s26;s7s27;s3;s37;s1s8;s2s40;s4s38;s6s39;s5s42;s9s36;d1;d2;d3;d4;d5;d6;d7;s17s22;s18s20;s19s21;s7;s10;s12;s13;s16;s21;s29;s30;s31;s15s20;s14s22;s11s41;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s61;s62;s63;s64;s65;s66;s67;s68;s69;/rC:-2.1922,-.6184,0;-.2189,10.2056,0;1.2924,7.4278,0;-.2813,5.6235,0;-1.5104,12.5147,0;-2.5463,4.8477,0;.0633,14.3191,0;-.8675,.4975,0;-4.4662,.5565,0;;-3.8219,1.3213,0;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;-2.8364,1.1515,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;-2.4917,.2073,0;-.8675,1.5027,0;-4.1215,-.3877,0;3.5762,.9724,0;-2.5324,-1.5588,0;-7.5598,1.5527,0;-2.162,6.3038,0;-3.8268,4.2475,0;-1.0968,15.128,0;-.0433,9.2212,0;3.3325,-1.8759,0;1.4725,3.1448,0;-1.3602,-1.1277,0;.1323,8.2367,0;-3.3037,11.1791,0;-4.2882,11.0035,0;-2.3193,11.3547,0;-6.5748,1.7254,0;-5.2727,10.8279,0;.3079,7.2522,0;-1.2217,5.9637,0;-1.3348,11.5303,0;-2.8865,3.9073,0;-.9212,14.1435,0;1.9367,6.663,0;-6.2571,10.6523,0;-1.2077,-.4429,0;-1.1592,10.5458,0;.4835,6.2678,0;-1.5618,5.0233,0;-.7456,13.159,0;-5.5898,1.8981,0;-2.8364,.1464,0;.5459,10.8499,0;1.6325,8.3682,0;-.1057,4.639,0;-2.4508,12.8549,0;-3.1906,5.6125,0;.7076,13.5543,0;3.5732,-.0327,0;0,2.0104,0;-3.1325,-.5671,0;.4034,15.2594,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;-5.8452,-.69,0;2.695,-2.6463,0;1.8182,4.0831,0;-.7136,-1.8906,0;-1.852,1.3271,0;2.5912,.7997,0;-3.2266,2.967,0;-1.36,.5838,0;-4.8992,.3065,0;-.321,-.3833,0;-4.255,1.5713,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;-2.8379,1.6515,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;-2.0594,.4586,0;-1.0404,1.9719,0;-4.1229,-.8877,0;3.4047,1.4421,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;-2.7025,-2.0289,0;-7.4734,1.0602,0;-7.6461,2.0452,0;-8.0522,1.4663,0;-2.3321,5.8336,0;-1.9919,6.774,0;-2.6322,6.4739,0;-3.6567,4.7177,0;-3.9969,3.7773,0;-4.297,4.4176,0;-1.589,15.0402,0;-.6046,15.2157,0;-1.1846,15.6202,0;-.5355,9.1334,0;.449,9.309,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7416,-1.451,0;-.9788,-.8044,0;-.3599,8.1489,0;.6245,8.3245,0;-3.2159,10.6869,0;-3.3915,11.6713,0;-4.376,11.4957,0;-4.2004,10.5113,0;-2.2315,10.8625,0;-2.4071,11.8469,0;-6.6612,2.2179,0;-6.4884,1.2329,0;-5.3605,11.3202,0;-5.1849,10.3357,0;-.1843,7.1644,0;-1.0516,6.4338,0;-.8426,11.6181,0;-2.4163,3.7373,0;-1.4134,14.0557,0;1.7666,6.1929,0;2.4289,6.7508,0;-6.5793,11.0347,0;-6.4272,10.1822,0;-.8856,-.8253,0;-1.5416,10.2237,0;.9537,6.0977,0;-1.2397,4.6409,0;-.2754,12.9889,0;-5.4184,2.3678,0;.8957,15.3472,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;-6.0166,-1.1596,0;2.8693,-3.115,0;1.4983,4.4674,0;-.8823,-2.3613,0;
DuplicatesChEBI10393_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10393_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10393_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10393_s0_p0.sdf