CompChem-Database: details for selected entry

CHEMBL5185040_m2 (2526799)

FormulaC84H114N6O29S2
MW1735.97
InChIKeyVXYFVWLKSALEOY-LKMNEYLRNA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms237
Number_Heavy_Atoms121
Number_Rings7
Number_Bonds243
Rotat_Bonds75
Unbranched_Chain23
Chiral_Centers12
ONatoms35
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors12
OpenEye_HB_Acceptors29
Lipinski_HB_Donors12
Lipinski_HB_Acceptors35
Lipinski_Violations3
XLogP30
XLogP1.75
logP4.4292
PSA541.17
MR440.73
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1216.97061
PM7_Total_Energy_ev-21893.46787
PM7_Electronic_Energy_ev-422150.78299
PM7_Dipole_Debye33.28804
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.077
PM7_LUMO_Energy_ev1.8
PM7_COSMO_Area_square_ang1357.7
PM7_COSMO_Volue_cubic_ang2138.69
PM7_Electron_Affinity_ev-1.8
PM7_Ionization_Energy_ev4.077
PM7_Energy_Gap_ev5.877
PM7_Global_Hardness_ev2.9385
PM7_Global_Softness_ev0.3403096818104475
PM7_Chemical_Potential_ev-1.1385
PM7_Electronigativity_ev1.1385
PM7_Back_Donation_Energy_ev-0.734625
PM7_Electrophilicity_ev0.22055168453292495
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[3-[2-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[2-[2-[3-[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxylato-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-yl]oxypropylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-carboxylate
SMILESc1ccc(cc1)c2ccc(cc2)C(=O)NCC(C(C3C(C(CC(O3)(C(=O)[O-])OCCCSCCOCCOCCOCCOCCNC(=O)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCOCCSCCCOC5(CC(C(C(O5)C(C(CNC(=O)c6ccc(cc6)c7ccccc7)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)O
Canonical_SMILESCC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@@H]([C@@H](CNC(=O)c1ccc(cc1)c1ccccc1)O)O)(OCCCSCCOCCOCCOCCOCCNC(=O)c1ccc(cc1)C(=O)NCCOCCOCCOCCOCCOCCSCCCO[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CNC(=O)c1ccc(cc1)c1ccccc1)O)O)NC(=O)C)C(=O)O)C(=O)O
InChI1/C84H116N6O29S2/c1-57(91)89-71-67(93)53-83(81(103)104,118-75(71)73(97)69(95)55-87-79(101)65-19-15-61(16-20-65)59-11-5-3-6-12-59)116-29-9-49-120-51-47-114-45-43-112-41-38-110-36-34-108-32-28-86-78(100)64-25-23-63(24-26-64)77(99)85-27-31-107-33-35-109-37-39-111-40-42-113-44-46-115-48-52-121-50-10-30-117-84(82(105)106)54-68(94)72(90-58(2)92)76(119-84)74(98)70(96)56-88-80(102)66-21-17-62(18-22-66)60-13-7-4-8-14-60/h3-8,11-26,67-76,93-98H,9-10,27-56H2,1-2H3,(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,91)(H,90,92)(H,103,104)(H,105,106)/p-2/fC84H114N6O29S2/h85-90H/q-2
InChI_3D1S/C84H116N6O29S2/c1-57(91)89-71-67(93)53-83(81(103)104,118-75(71)73(97)69(95)55-87-79(101)65-19-15-61(16-20-65)59-11-5-3-6-12-59)116-29-9-49-120-51-47-114-45-43-112-41-38-110-36-34-108-32-28-86-78(100)64-25-23-63(24-26-64)77(99)85-27-31-107-33-35-109-37-39-111-40-42-113-44-46-115-48-52-121-50-10-30-117-84(82(105)106)54-68(94)72(90-58(2)92)76(119-84)74(98)70(96)56-88-80(102)66-21-17-62(18-22-66)60-13-7-4-8-14-60/h3-8,11-26,67-76,93-98H,9-10,27-56H2,1-2H3,(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,91)(H,90,92)(H,103,104)(H,105,106)/t67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,83+,84+/m0/s1
AuxInfo1/1/N:49,50,1,2,3,4,5,6,51,52,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,53,54,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,39,40,55,56,37,38,23,24,25,26,29,30,27,28,43,44,83,84,41,42,81,82,45,46,33,34,31,32,35,36,47,48,85,86,87,88,89,90,99,100,103,104,107,108,105,106,95,96,93,94,91,97,92,98,111,112,113,114,115,116,117,118,119,109,110,101,102,120,121/E:(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(103,104)(105,106)/F:m/E:m/rA:235cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-OOOOOOOOOOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;;;d19;s20;d7s8;d9s10;s11d12s23;s13d14s24;s15d16;s17d18;s19d20;s21d22;s27;s28;s29;s30;;;;;;;;;s39s41;s40s42;s41;s42;s35s39;s36s40;s37;s38;;;;;;;s51;s52;s53;s54;;;s61;s62;;;s65;;s66;s68;;;s71;s72;;;s51;s52;s75;s76;s45;s46;s55s81;s56s82;s33s53;s34s54;s31s55;s32s56;s37s41;s38s42;s35;s36;d31;d32;d33;d34;d35;d36;d37;d38;s45s47;s46s48;s43;s44;s81;s82;s83;s84;s47s57;s48s58;s59s61;s60s62;s63s65;s64s66;s67s68;s69s71;s70s72;s73s75;s74s76;s77s79;s78s80;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s49;s49;s49;s50;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;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s74;s75;s75;s76;s76;s77;s77;s78;s78;s79;s79;s80;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s103;s104;s105;s106;s107;s108;/rC:5.5766,11.7791,0;-30.5982,51.1973,0;4.5906,11.6122,0;6.2186,11.0124,0;-30.2607,50.256,0;-29.9561,51.964,0;4.2431,10.669,0;5.8711,10.0692,0;-29.2712,50.0795,0;-28.9665,51.7875,0;3.5499,8.7874,0;5.1779,8.1876,0;-27.2971,49.7274,0;-26.9925,51.4354,0;3.2023,7.8442,0;4.8304,7.2444,0;-26.3075,49.5509,0;-26.0029,51.2589,0;-8.822,23.0971,0;-10.45,22.4973,0;-8.4745,22.1539,0;-10.1025,21.5541,0;4.8816,9.8927,0;-28.619,50.8443,0;4.5359,8.9544,0;-27.6346,50.6688,0;3.8408,7.0679,0;-25.6554,50.3158,0;-9.808,23.2641,0;-9.113,21.3776,0;3.4951,6.1296,0;-24.6709,50.1402,0;-10.1537,24.2024,0;-8.7673,20.4393,0;-2.5903,1.1954,0;-20.213,46.1526,0;2.4945,-.0965,0;-18.6231,50.9528,0;-.8675,.4975,0;-18.3603,46.8342,0;.8675,.4975,0;-18.665,48.5423,0;;-18.0229,47.7756,0;.8675,1.5027,0;-19.6546,48.3658,0;-.8675,1.5027,0;-19.3499,46.6577,0;3.4795,.0762,0;-18.9661,51.8922,0;-1.9046,4.3177,0;-18.0535,43.139,0;-11.4849,25.3105,0;-7.4361,19.3312,0;2.1639,5.0215,0;-23.3463,49.0242,0;-1.5589,3.3794,0;-18.3992,44.0773,0;-11.8306,26.2488,0;-7.0904,18.3928,0;-12.5221,28.1255,0;-6.3989,16.5161,0;-12.8678,29.0639,0;-6.0532,15.5778,0;-13.5592,30.9405,0;-5.3618,13.7011,0;-13.9049,31.8789,0;-14.5963,33.7556,0;-5.0161,12.7628,0;-14.9421,34.6939,0;-4.3246,10.8861,0;-15.6335,36.5706,0;-3.9789,9.9478,0;-15.9792,37.5089,0;-3.2875,8.0711,0;-16.6706,39.3856,0;-2.2504,5.2561,0;-17.7078,42.2006,0;-2.9418,7.1327,0;-17.0163,40.3239,0;1.4725,3.1448,0;-21.3774,48.673,0;1.8182,4.0831,0;-22.3618,48.8486,0;-11.1392,24.3722,0;-7.7818,20.2695,0;2.5096,5.9598,0;-24.3308,49.1998,0;1.8525,.6702,0;-19.2651,50.1861,0;-2.9305,.2551,0;-20.2071,45.1526,0;4.1349,5.361,0;-24.0266,50.9049,0;-9.5139,24.971,0;-9.407,19.6707,0;-3.2346,1.9602,0;-21.0819,46.6475,0;2.1516,-1.0358,0;-17.6381,50.7802,0;0,2.0104,0;-20.002,47.4226,0;1.1236,-1.3417,0;-16.8993,49.1173,0;2.4108,2.7991,0;-21.2018,49.6575,0;.8799,4.4288,0;-22.5374,47.8642,0;-1.2132,2.441,0;-18.7449,45.0156,0;-12.1763,27.1872,0;-6.7446,17.4545,0;-13.2135,30.0022,0;-5.7075,14.6395,0;-14.2506,32.8172,0;-4.6704,11.8244,0;-15.2878,35.6322,0;-3.6332,9.0094,0;-16.3249,38.4473,0;-2.5961,6.1944,0;-17.3621,41.2623,0;5.7495,12.2483,0;-31.0904,51.2851,0;4.2713,11.997,0;6.7112,11.098,0;-30.5834,49.874,0;-30.1269,52.4339,0;3.7501,10.5856,0;6.1921,9.6859,0;-29.1025,49.6088,0;-28.6455,52.1708,0;3.2305,9.1722,0;5.6705,8.2732,0;-27.6198,49.3455,0;-27.1632,51.9054,0;2.7094,7.7608,0;5.1514,6.8611,0;-26.1388,49.0802,0;-25.6819,51.6423,0;-8.5027,23.4819,0;-10.9426,22.5829,0;-7.9815,22.0705,0;-10.4235,21.1708,0;-1.0376,.0273,0;-1.36,.5838,0;-17.8676,46.7493,0;-18.3589,46.3342,0;1.0376,.0273,0;-18.232,48.7923,0;-.321,-.3833,0;-17.5891,47.5269,0;1.3597,1.4149,0;-19.6546,48.8658,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-18.4964,52.0636,0;-19.4358,51.7207,0;-19.1376,52.3618,0;-2.3738,4.1449,0;-1.4355,4.4906,0;-17.5843,43.3118,0;-18.5227,42.9661,0;-11.0157,25.4834,0;-11.9541,25.1376,0;-7.9052,19.1583,0;-6.9669,19.504,0;2.6331,4.8486,0;1.6948,5.1943,0;-23.2585,49.5164,0;-23.4341,48.532,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-18.8684,43.9044,0;-17.93,44.2501,0;-12.2998,26.076,0;-11.3615,26.4217,0;-6.6212,18.5657,0;-7.5595,18.22,0;-12.0529,28.2984,0;-12.9912,27.9527,0;-6.8681,16.3433,0;-5.9298,16.689,0;-13.3369,28.891,0;-12.3986,29.2367,0;-5.584,15.7507,0;-6.5224,15.4049,0;-13.09,31.1134,0;-14.0284,30.7677,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DuplicatesCHEMBL5185040_m2
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185040_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185040_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185040_m2.sdf