CompChem-Database: details for selected entry

ChEBI32106_s0 (10039)

FormulaC43H78N6O13
MW887.12
InChIKeyFKHUGQZRBPETJR-FKQZDNMUNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds140
Rotat_Bonds44
Unbranched_Chain17
Chiral_Centers9
ONatoms19
HB_Donor10
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors12
Lipinski_HB_Donors10
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP2.81
logP4.3624
PSA305.04
MR232.044
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-697.37331
PM7_Total_Energy_ev-11296.42312
PM7_Electronic_Energy_ev-151167.1852
PM7_Dipole_Debye4.95791
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.656
PM7_LUMO_Energy_ev0.451
PM7_COSMO_Area_square_ang844.07
PM7_COSMO_Volue_cubic_ang1171.2
PM7_Electron_Affinity_ev-0.451
PM7_Ionization_Energy_ev9.656
PM7_Energy_Gap_ev10.107
PM7_Global_Hardness_ev5.0535
PM7_Global_Softness_ev0.19788265558523796
PM7_Chemical_Potential_ev-4.6025
PM7_Electronigativity_ev4.6025
PM7_Back_Donation_Energy_ev-1.263375
PM7_Electrophilicity_ev2.0958747650143463
OPENEYE_Name(2~{S})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
SMILESC(=O)(C)NC1C(C(C(OC1O)CO)O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)NC(C(=O)O)CCCCNC(=O)CCCCCCCCCCCCCCCCC)C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@H]1[C@@H](NC(=O)C)[C@@H](O)O[C@@H]([C@H]1O)CO)C)C
InChI1/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(52)45-26-21-20-22-32(42(58)59)48-35(53)25-24-31(39(44)55)49-40(56)28(2)46-41(57)29(3)61-38-36(47-30(4)51)43(60)62-33(27-50)37(38)54/h28-29,31-33,36-38,43,50,54,60H,5-27H2,1-4H3,(H2,44,55)(H,45,52)(H,46,57)(H,47,51)(H,48,53)(H,49,56)(H,58,59)/f/h45-49,58H,44H2
InChI_3D1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(52)45-26-21-20-22-32(42(58)59)48-35(53)25-24-31(39(44)55)49-40(56)28(2)46-41(57)29(3)61-38-36(47-30(4)51)43(60)62-33(27-50)37(38)54/h28-29,31-33,36-38,43,50,54,60H,5-27H2,1-4H3,(H2,44,55)(H,45,52)(H,46,57)(H,47,51)(H,48,53)(H,49,56)(H,58,59)/t28-,29+,31+,32-,33+,36+,37+,38-,43-/m0/s1
AuxInfo1/1/N:14,15,16,13,20,23,25,27,29,31,33,35,34,32,30,28,26,24,21,36,37,38,17,22,18,39,19,41,42,1,40,43,11,2,3,8,10,9,4,5,6,7,12,44,46,48,45,49,47,61,50,51,52,59,53,54,55,56,58,60,62,57/E:(58,59)/F:14,15,16,13,20,23,25,27,29,31,33,35,34,32,30,28,26,24,21,36,37,38,17,22,18,39,19,41,42,1,40,43,11,2,3,8,10,9,4,5,6,7,12,44,46,48,45,49,47,61,50,51,52,59,53,54,55,58,56,60,62,57/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s8;s1;;;;s2;s3;s11;s14;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;;s36;s36;s37;s4s22;s5s15;s6s16;s7s38;s4;s1s8;s2s39;s5s40;s6s41;s3s43;d1;d2;d3;d4;d5;d6;d7;s11s12;s7;s10;s12;s19;s9s42;s8;s9;s10;s11;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;s41;s42;s43;s44;s44;s45;s46;s47;s48;s49;s58;s59;s60;s61;/rC:-2.4473,-1.3237,0;5.0026,-11.3691,0;-.7599,-8.5904,0;1.2082,-6.1153,0;-.8432,-4.4444,0;.5174,-2.1754,0;-.8038,-11.2358,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;20.9718,-17.1989,0;-.7186,-3.0357,0;2.0508,-.8913,0;5.942,-11.712,0;-.417,-7.6511,0;1.4725,3.1448,0;20.0324,-16.8559,0;6.8814,-12.0549,0;-.0741,-6.7117,0;19.0931,-16.513,0;7.8207,-12.3979,0;18.1537,-16.1701,0;8.7601,-12.7408,0;17.2143,-15.8271,0;9.6995,-13.0837,0;16.275,-15.4842,0;10.6388,-13.4266,0;15.3356,-15.1413,0;11.5782,-13.7696,0;14.3963,-14.7984,0;12.5175,-14.1125,0;13.4569,-14.4554,0;1.4179,-10.9823,0;2.3573,-11.3252,0;.4785,-10.6394,0;3.2966,-11.6682,0;.2688,-5.7724,0;-.0765,-3.8024,0;1.2841,-1.5333,0;-.4608,-10.2965,0;1.9749,-5.4732,0;-1.4629,-1.1481,0;4.236,-12.0111,0;-.6705,-5.4294,0;.6901,-3.1604,0;-.1179,-9.3571,0;-2.7875,-2.264,0;4.83,-10.3841,0;-1.7449,-8.7631,0;1.3809,-7.1003,0;-1.7826,-4.1015,0;-.4219,-1.8324,0;-1.7887,-11.4085,0;0,2.0104,0;-.1617,-12.0025,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.642,-.7667,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;21.1432,-16.7292,0;20.8003,-17.6685,0;21.4415,-17.3703,0;-1.1019,-3.3568,0;-.3353,-2.7147,0;-1.0396,-2.6524,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;6.1135,-11.2423,0;5.7705,-12.1817,0;-.8867,-7.4796,0;.0527,-7.8225,0;1.0033,3.3177,0;1.9417,2.9719,0;19.861,-17.3256,0;20.2039,-16.3863,0;7.0528,-11.5852,0;6.7099,-12.5246,0;.3956,-6.8832,0;-.5438,-6.5402,0;18.9216,-16.9827,0;19.2645,-16.0433,0;7.9922,-11.9282,0;7.6493,-12.8675,0;17.9822,-16.6398,0;18.3252,-15.7004,0;8.9316,-12.2711,0;8.5886,-13.2105,0;17.0429,-16.2968,0;17.3858,-15.3575,0;9.8709,-12.614,0;9.528,-13.5534,0;16.1035,-15.9539,0;16.4464,-15.0145,0;10.8103,-12.957,0;10.4673,-13.8963,0;15.1642,-15.611,0;15.5071,-14.6716,0;11.7496,-13.2999,0;11.4067,-14.2393,0;14.2248,-15.268,0;14.5677,-14.3287,0;12.689,-13.6428,0;12.3461,-14.5822,0;13.2854,-14.9251,0;13.6284,-13.9857,0;1.2464,-11.452,0;1.5894,-10.5126,0;2.5287,-10.8556,0;2.1858,-11.7949,0;.3071,-11.1091,0;.65,-10.1697,0;3.4681,-11.1985,0;3.1252,-12.1379,0;.4403,-5.3027,0;.2445,-4.1857,0;1.6051,-1.9167,0;-.9305,-10.125,0;1.8885,-4.9807,0;2.4446,-5.6447,0;-1.1407,-1.5305,0;4.3223,-12.5036,0;-1.0538,-5.7504,0;1.1598,-3.3318,0;.3746,-9.2708,0;-.3332,-12.4722,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
DuplicatesChEBI32106_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32106_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32106_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32106_s0.sdf