CompChem-Database: details for selected entry

CHEMBL5197563_p0 (2540437)

FormulaC71H105N17O20S
MW1548.77
InChIKeySMMJWFWNFWUIDP-IWUNYOGTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms214
Number_Heavy_Atoms109
Number_Rings5
Number_Bonds218
Rotat_Bonds65
Unbranched_Chain5
Chiral_Centers13
ONatoms37
HB_Donor21
HB_Acceptor20
OpenEye_HB_Donors23
OpenEye_HB_Acceptors20
Lipinski_HB_Donors21
Lipinski_HB_Acceptors37
Lipinski_Violations3
XLogP30
XLogP-3.4
logP1.7829
PSA613.72
MR400.139
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-881.88815
PM7_Total_Energy_ev-19392.94479
PM7_Electronic_Energy_ev-346499.40811
PM7_Dipole_Debye5.05722
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.324
PM7_LUMO_Energy_ev-0.037
PM7_COSMO_Area_square_ang1246.14
PM7_COSMO_Volue_cubic_ang1906.86
PM7_Electron_Affinity_ev0.037
PM7_Ionization_Energy_ev8.324
PM7_Energy_Gap_ev8.287
PM7_Global_Hardness_ev4.1435
PM7_Global_Softness_ev0.24134186074574634
PM7_Chemical_Potential_ev-4.1805
PM7_Electronigativity_ev4.1805
PM7_Back_Donation_Energy_ev-1.035875
PM7_Electrophilicity_ev2.1089151985036803
OPENEYE_Name(4~{S})-5-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-5-amino-1-[[(1~{S})-2-[[(1~{S})-1-carboxy-2-hydroxy-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CO)Cc4c[nH]c5c4cccc5)CCCCN)C)C(C)CC)CCC(=O)O)CC(C)C)CCSC)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)N)CO)CCSC)CC(C)C)CCC(=O)O)C
InChI1/C71H105N17O20S/c1-7-38(4)59(69(105)78-39(5)60(96)76-32-56(92)79-47(19-12-13-24-72)63(99)84-52(67(103)86-54(36-91)71(107)108)29-41-31-75-46-18-11-9-16-43(41)46)87-68(104)55-20-14-25-88(55)70(106)49(21-22-58(94)95)82-65(101)50(27-37(2)3)83-64(100)48(23-26-109-6)81-66(102)51(28-40-30-74-45-17-10-8-15-42(40)45)80-57(93)33-77-62(98)53(35-90)85-61(97)44(73)34-89/h8-11,15-18,30-31,37-39,44,47-55,59,74-75,89-91H,7,12-14,19-29,32-36,72-73H2,1-6H3,(H,76,96)(H,77,98)(H,78,105)(H,79,92)(H,80,93)(H,81,102)(H,82,101)(H,83,100)(H,84,99)(H,85,97)(H,86,103)(H,87,104)(H,94,95)(H,107,108)/f/h76-87,94,107H
InChI_3D1S/C71H105N17O20S/c1-7-38(4)59(69(105)78-39(5)60(96)76-32-56(92)79-47(19-12-13-24-72)63(99)84-52(67(103)86-54(36-91)71(107)108)29-41-31-75-46-18-11-9-16-43(41)46)87-68(104)55-20-14-25-88(55)70(106)49(21-22-58(94)95)82-65(101)50(27-37(2)3)83-64(100)48(23-26-109-6)81-66(102)51(28-40-30-74-45-17-10-8-15-42(40)45)80-57(93)33-77-62(98)53(35-90)85-61(97)44(73)34-89/h8-11,15-18,30-31,37-39,44,47-55,59,74-75,89-91H,7,12-14,19-29,32-36,72-73H2,1-6H3,(H,76,96)(H,77,98)(H,78,105)(H,79,92)(H,80,93)(H,81,102)(H,82,101)(H,83,100)(H,84,99)(H,85,97)(H,86,103)(H,87,104)(H,94,95)(H,107,108)/t38-,39-,44-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-/m0/s1
AuxInfo1/1/N:36,38,39,40,37,41,47,1,2,3,4,49,50,32,5,6,7,8,51,33,48,46,52,54,34,58,53,42,43,9,10,45,44,56,55,57,70,71,60,13,14,11,12,66,15,16,64,65,59,62,63,68,61,69,35,20,19,30,67,21,27,22,25,26,23,24,29,17,28,18,31,75,76,72,73,78,79,83,82,81,86,80,85,87,84,88,77,74,107,106,108,92,91,102,104,93,99,94,97,98,95,96,101,89,100,90,103,105,109/E:(2,3)(94,95)(107,108)/F:36,38,39,40,37,41,47,1,2,3,4,49,50,32,5,6,7,8,51,33,48,46,52,54,34,58,53,42,43,9,10,45,44,56,55,57,70,71,60,13,14,11,12,66,15,16,64,65,59,62,63,68,61,69,35,20,19,30,67,21,27,22,25,26,23,24,29,17,28,18,31,75,76,72,73,78,79,83,82,81,86,80,85,87,84,88,77,74,107,106,108,92,91,104,102,93,99,94,97,98,95,96,101,89,100,90,105,103,109/E:(2,3)/rA:214cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;;;;;;;;;;;;s32;s32;s17s33;;;;;;;s13;s14;s19;s20;s30;s36;s46;;s49;s49;;;s50;;;;s52;s18s48;s21s37;s22s55;s23s53;s24s42;s25s51;s26s52;s27s56;s28;s29s43;s31s57;s38s39s53;s40s47s67;s9s15;s10s16;s18s34s35;s54;s66;s17s67;s21s45;s22s44;s23s59;s19s63;s20s64;s28s60;s27s61;s26s62;s24s65;s25s68;s29s69;d17;d18;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;d31;s30;s31;s55;s56;s57;s41s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s32;s32;s33;s33;s34;s34;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;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s75;s75;s76;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s104;s105;s106;s107;s108;/rC:;12.4382,-18.3261,0;0,1.0058,0;11.4324,-18.3235,0;.868,-.4978,0;12.9383,-17.4594,0;.868,1.5138,0;10.9267,-17.4542,0;3.2858,.5023,0;11.9445,-15.039,0;1.736,-.0012,0;12.4439,-16.5901,0;2.6938,-.3125,0;12.7577,-15.6332,0;1.736,1.0058,0;11.4369,-16.5875,0;9.3759,-7.0233,0;7.8947,-5.861,0;1.8493,-2.5678,0;12.5007,-11.5137,0;10.9101,-9.3994,0;-.2608,-4.1638,0;7.5586,-4.393,0;3.8524,-3.879,0;14.0913,-13.6279,0;6.0906,-4.7291,0;-1.5721,-6.167,0;9.7081,-8.4921,0;16.3272,-14.4838,0;11.6989,-4.6252,0;18.327,-15.8002,0;6.7179,-8.9763,0;7.6972,-9.186,0;6.6176,-7.9814,0;8.2015,-8.3207,0;13.5156,-7.2661,0;9.5679,-10.8822,0;7.5828,-1.2309,0;6.3227,-.5888,0;11.3053,-6.9273,0;2.5953,-6.916,0;3.2345,-1.9769,0;14.4235,-15.0968,0;.8982,-2.8767,0;12.1942,-10.5618,0;10.7479,-4.9341,0;12.5637,-7.5726,0;9.7968,-5.2431,0;15.6885,-12.063,0;16.6404,-11.7565,0;14.7366,-12.3695,0;4.1885,-5.347,0;6.9407,-2.4909,0;17.5922,-11.45,0;-2.163,-4.7818,0;-.9541,-8.0691,0;18.9723,-14.5419,0;4.4974,-6.2981,0;8.8457,-5.5521,0;10.239,-10.1408,0;-1.2119,-4.4728,0;7.2496,-3.442,0;3.5435,-2.9279,0;13.7848,-12.676,0;5.1395,-5.0381,0;-1.2631,-7.1181,0;10.66,-8.1856,0;15.3754,-14.7903,0;18.0205,-14.8484,0;6.6317,-1.5398,0;11.6118,-7.8791,0;2.6938,1.3169,0;11.1283,-15.6289,0;7.5307,-7.5728,0;18.5441,-11.1435,0;-2.2142,-7.427,0;10.3535,-7.2338,0;11.8877,-9.6099,0;-.0529,-3.1857,0;8.5368,-4.601,0;2.5924,-3.2369,0;13.4783,-11.7242,0;9.4976,-9.4697,0;-.9029,-5.4239,0;6.2986,-3.7509,0;4.8306,-4.087,0;15.0689,-13.8384,0;17.0686,-15.1549,0;9.0694,-6.0714,0;7.1515,-5.1919,0;2.0572,-1.5896,0;11.8296,-12.255,0;10.6036,-8.4476,0;.4823,-4.833,0;6.8895,-5.1362,0;3.1833,-4.6221,0;13.4202,-14.3693,0;6.8337,-5.3982,0;-2.5502,-5.959,0;8.9667,-7.821,0;16.5377,-13.5062,0;11.9069,-3.647,0;17.6559,-16.5416,0;12.4421,-5.2943,0;19.3046,-16.0107,0;-3.114,-5.0907,0;-.6452,-9.0202,0;19.9242,-14.2354,0;3.5464,-6.6071,0;-.4327,-.2506,0;12.6877,-18.7594,0;-.4337,1.2545,0;11.1826,-18.7566,0;.8677,-.9978,0;13.4383,-17.461,0;.868,2.0138,0;10.4267,-17.4529,0;3.7858,.5023,0;11.9457,-14.539,0;6.6644,-9.4734,0;6.2179,-8.9746,0;8.1533,-9.3909,0;7.5416,-9.6612,0;6.1283,-8.0843,0;6.4632,-7.5058,0;8.605,-8.6159,0;13.3623,-6.7902,0;13.6688,-7.7421,0;13.9915,-7.1129,0;9.1972,-10.5466,0;9.9386,-11.2177,0;9.2323,-11.2529,0;7.4283,-.7553,0;7.7373,-1.7064,0;8.0583,-1.0764,0;5.8472,-.7432,0;6.7983,-.4343,0;6.1683,-.1132,0;10.8294,-7.0805,0;11.7813,-6.774,0;11.1521,-6.4513,0;2.4408,-6.4405,0;2.7498,-7.3916,0;2.1198,-7.0705,0;2.759,-2.1314,0;3.71,-1.8224,0;14.5767,-15.5727,0;14.2702,-14.6208,0;.7437,-2.4012,0;1.0527,-3.3523,0;12.6701,-10.4086,0;11.7182,-10.7151,0;10.9024,-5.4097,0;10.5934,-4.4586,0;12.717,-8.0486,0;12.4105,-7.0967,0;9.9513,-5.7186,0;9.6423,-4.7676,0;15.8418,-12.539,0;15.5353,-11.5871,0;16.4871,-11.2806,0;16.7936,-12.2325,0;14.8899,-12.8455,0;14.5834,-11.8936,0;4.034,-4.8715,0;3.7129,-5.5015,0;6.4651,-2.6454,0;7.4162,-2.3364,0;17.439,-10.9741,0;17.7455,-11.926,0;-2.3174,-4.3062,0;-2.0085,-5.2573,0;-1.4297,-8.2236,0;-.4786,-7.9146,0;19.1256,-15.0178,0;18.8191,-14.0659,0;4.6519,-6.7736,0;4.973,-6.1436,0;9.0002,-6.0276,0;10.6097,-10.4764,0;-1.3664,-3.9973,0;7.7252,-3.2875,0;4.019,-2.7735,0;13.3088,-12.8293,0;5.294,-5.5136,0;-.7876,-6.9636,0;10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DuplicatesCHEMBL5197563_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197563_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197563_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197563_p0.sdf