CompChem-Database: details for selected entry

CHEMBL5197563_p7 (2540438)

FormulaC71H105N17O20S
MW1548.77
InChIKeySMMJWFWNFWUIDP-OQBVEGAWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms216
Number_Heavy_Atoms109
Number_Rings5
Number_Bonds220
Rotat_Bonds65
Unbranched_Chain5
Chiral_Centers13
ONatoms37
HB_Donor21
HB_Acceptor20
OpenEye_HB_Donors23
OpenEye_HB_Acceptors20
Lipinski_HB_Donors19
Lipinski_HB_Acceptors37
Lipinski_Violations3
XLogP30
XLogP-2.32
logP-1.0513
PSA616.96
MR402.654
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-878.24564
PM7_Total_Energy_ev-19391.03683
PM7_Electronic_Energy_ev-383253.7724
PM7_Dipole_Debye27.38544
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.884
PM7_LUMO_Energy_ev-0.884
PM7_COSMO_Area_square_ang1098.11
PM7_COSMO_Volue_cubic_ang1902.13
PM7_Electron_Affinity_ev0.884
PM7_Ionization_Energy_ev7.884
PM7_Energy_Gap_ev7
PM7_Global_Hardness_ev3.5
PM7_Global_Softness_ev0.2857142857142857
PM7_Chemical_Potential_ev-4.384
PM7_Electronigativity_ev4.384
PM7_Back_Donation_Energy_ev-0.875
PM7_Electrophilicity_ev2.7456365714285713
OPENEYE_Name(4~{S})-5-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-[[(1~{S})-1-carboxylato-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-azaniumyl-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-pentanoate
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)CCCC[NH3+])C)C(C)CC)CCC(=O)[O-])CC(C)C)CCSC)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)[NH3+]
Canonical_SMILES[NH3+]CCCC[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)[NH3+])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/h72-73,76-87H
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)/p+2/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:m/E:m/rA:214cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNNNNNNNNNNNOOOOOOOOOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s106;s107;s108;s75;s76;/rC:;-8.8376,.1379,0;0,1.0058,0;-8.3324,1.0076,0;.868,-.4978,0;-8.337,-.7285,0;.868,1.5138,0;-7.3267,1.011,0;3.2858,.5023,0;-5.744,-1.078,0;1.736,-.0012,0;-7.337,-.735,0;2.6938,-.3125,0;-6.6651,-1.4853,0;1.736,1.0058,0;-6.8313,.1357,0;2.7049,-5.9414,0;1.5151,-7.145,0;5.0059,-2.5748,0;-2.969,-3.3224,0;-.7073,-4.6952,0;7.116,-.9788,0;.9242,-5.7597,0;3.6207,-3.1657,0;-5.5953,-3.6428,0;2.3094,-5.1689,0;6.7331,1.3846,0;.3148,-5.8012,0;-7.4545,-5.1512,0;-2.2892,-8.3808,0;-9.8188,-5.528,0;3.0673,-9.2198,0;3.7386,-8.4766,0;2.1555,-8.8092,0;3.2413,-7.6072,0;.4554,-8.6261,0;-2.0495,-6.178,0;.9484,-2.5976,0;-.3117,-1.9555,0;2.5389,-7.8145,0;6.4227,-4.8841,0;3.0028,-1.2636,0;-7.0335,-3.1961,0;5.957,-2.2659,0;-1.9914,-3.5329,0;-1.3381,-8.0719,0;1.1265,-7.8848,0;-.387,-7.7629,0;-5.0387,-5.8085,0;-5.2492,-6.7861,0;-4.8282,-4.8309,0;4.2116,-4.5509,0;.3063,-3.8576,0;-5.4597,-7.7636,0;5.6298,.3596,0;6.6592,2.7969,0;-9.8891,-4.1156,0;4.5206,-5.502,0;.564,-7.4539,0;-1.3784,-5.4366,0;6.3729,-.3096,0;.6153,-4.8087,0;3.3117,-2.2146,0;-4.6177,-3.8533,0;3.2605,-4.8599,0;7.4023,2.1277,0;1.0562,-6.4723,0;-7.244,-4.1737,0;-9.1477,-4.7867,0;-.0027,-2.9065,0;1.7976,-7.1434,0;2.6938,1.3169,0;-5.8468,-.0763,0;2.2582,-7.8141,0;-5.6702,-8.7412,0;8.1454,1.4585,0;1.7273,-5.7309,0;-1.0138,-3.7434,0;6.9081,-1.9569,0;.2551,-6.5029,0;4.2628,-1.9057,0;-3.6401,-4.0638,0;-.637,-6.1077,0;7.0421,.4335,0;1.5663,-4.4997,0;2.9515,-3.9088,0;-6.2664,-4.3841,0;-8.4064,-5.4578,0;3.376,-5.2,0;1.7231,-6.1668,0;4.798,-3.553,0;-3.2755,-2.3705,0;.2703,-4.9057,0;8.0671,-.6698,0;1.9024,-5.9677,0;4.5988,-3.3737,0;-5.9018,-2.6909,0;2.1015,-6.147,0;5.755,1.5925,0;.5253,-4.8236,0;-6.7131,-5.8223,0;-2.4971,-9.359,0;-10.7964,-5.3175,0;-3.0323,-7.7117,0;-9.5123,-6.4799,0;4.8867,1.0287,0;5.9161,3.466,0;-10.6305,-3.4445,0;5.4716,-5.193,0;-.4327,-.2506,0;-9.3376,.1385,0;-.4337,1.2545,0;-8.5826,1.4406,0;.8677,-.9978,0;-8.5884,-1.1607,0;.868,2.0138,0;-7.0756,1.4433,0;3.7858,.5023,0;-5.3116,-1.3291,0;3.4711,-9.5147,0;2.8158,-9.6519,0;4.144,-8.184,0;4.0723,-8.8489,0;2,-9.2844,0;1.6665,-8.7052,0;3.6987,-7.4053,0;.8261,-8.9617,0;.0847,-8.2906,0;.1198,-8.9968,0;-1.6788,-6.5135,0;-2.4202,-5.8425,0;-2.3851,-6.5487,0;.7939,-2.122,0;1.1029,-3.0731,0;1.4239,-2.4431,0;.1639,-1.801,0;-.7872,-2.1099,0;-.4661,-1.4799,0;2.2034,-8.1852,0;2.8745,-7.4438,0;2.9096,-8.15,0;6.2682,-4.4085,0;6.5772,-5.3596,0;6.8982,-4.7296,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-7.5223,-3.0908,0;-6.5447,-3.3013,0;6.1115,-2.7414,0;5.8025,-1.7903,0;-2.0967,-4.0217,0;-1.8862,-3.0441,0;-1.1836,-8.5474,0;-1.4926,-7.5963,0;1.4972,-8.2203,0;.7558,-7.5492,0;-.2326,-8.2384,0;-.5415,-7.2874,0;-5.5275,-5.7032,0;-4.5499,-5.9137,0;-4.7604,-6.8913,0;-5.738,-6.6808,0;-4.3394,-4.9361,0;-5.317,-4.7256,0;4.0571,-4.0754,0;4.6871,-4.3964,0;.7818,-3.7031,0;-.1692,-4.0121,0;-4.9709,-7.8689,0;-5.9485,-7.6584,0;5.9644,.7311,0;5.2952,-.012,0;6.3246,2.4253,0;6.9937,3.1684,0;-9.5536,-3.7449,0;-10.2247,-4.4863,0;4.675,-5.9775,0;4.045,-5.6565,0;.7185,-7.9295,0;-1.7491,-5.1011,0;6.0383,-.6812,0;.1397,-4.9632,0;2.8362,-2.3691,0;-4.5125,-3.3645,0;3.415,-5.3354,0;7.7369,2.4993,0;.7206,-6.843,0;-7.7328,-4.0684,0;-8.8122,-4.416,0;-.4782,-3.061,0;2.1331,-6.7727,0;2.8483,1.7924,0;-5.4743,.2573,0;-5.1814,-8.8465,0;-6.159,-8.636,0;8.48,1.8301,0;7.8108,1.087,0;1.574,-5.255,0;-.6783,-3.3727,0;7.2796,-2.2915,0;-.234,-6.3989,0;4.3668,-1.4166,0;-3.4869,-4.5397,0;-.7423,-6.5965,0;7.5312,.3295,0;1.6703,-4.0106,0;2.4625,-3.8048,0;-6.1131,-4.8601,0;-8.5116,-5.9465,0;4.9907,1.5178,0;5.4405,3.3115,0;-10.5252,-2.9557,0;-5.7754,-9.23,0;8.5169,1.1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DuplicatesCHEMBL5197563_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197563_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197563_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197563_p7.sdf