CompChem-Database: details for selected entry

CHEMBL5192422_s0_p0 (2534797)

FormulaC59H99N25O18S4
MW1574.83
InChIKeyDJJSBEHWEBTNKF-SJDDVOAENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms205
Number_Heavy_Atoms106
Number_Rings2
Number_Bonds206
Rotat_Bonds73
Unbranched_Chain4
Chiral_Centers12
ONatoms43
HB_Donor24
HB_Acceptor18
OpenEye_HB_Donors37
OpenEye_HB_Acceptors20
Lipinski_HB_Donors28
Lipinski_HB_Acceptors43
Lipinski_Violations3
XLogP30
XLogP-12.31
logP-0.7571
PSA884.29
MR396.839
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-703.9368
PM7_Total_Energy_ev-19264.59871
PM7_Electronic_Energy_ev-327762.18768
PM7_Dipole_Debye9.96329
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.34
PM7_LUMO_Energy_ev-0.791
PM7_COSMO_Area_square_ang1305.65
PM7_COSMO_Volue_cubic_ang1889.91
PM7_Electron_Affinity_ev0.791
PM7_Ionization_Energy_ev8.34
PM7_Energy_Gap_ev7.549
PM7_Global_Hardness_ev3.7745
PM7_Global_Softness_ev0.26493575307987816
PM7_Chemical_Potential_ev-4.5655
PM7_Electronigativity_ev4.5655
PM7_Back_Donation_Energy_ev-0.943625
PM7_Electrophilicity_ev2.7611326334613855
OPENEYE_Name(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[(2-aminoacetyl)amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoic acid
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CS)CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(CS)NC(=O)CN)O
Canonical_SMILESNCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CS)CCCNC(=N)N)Cc1ccc(cc1)O)CCCNC(=N)N)CS)CCCNC(=N)N)CC(=O)O)CO)CS)CS
InChI1/C59H99N25O18S4/c60-22-42(87)73-37(24-103)49(95)83-40(27-106)52(98)80-36(23-85)48(94)79-35(21-43(88)89)54(100)84-19-5-10-41(84)53(99)76-32(8-3-17-71-58(65)66)46(92)81-38(25-104)50(96)75-30(6-1-15-69-56(61)62)44(90)78-34(20-28-11-13-29(86)14-12-28)47(93)74-31(7-2-16-70-57(63)64)45(91)82-39(26-105)51(97)77-33(55(101)102)9-4-18-72-59(67)68/h11-14,30-41,85-86,103-106H,1-10,15-27,60H2,(H,73,87)(H,74,93)(H,75,96)(H,76,99)(H,77,97)(H,78,90)(H,79,94)(H,80,98)(H,81,92)(H,82,91)(H,83,95)(H,88,89)(H,101,102)(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72)/f/h61,63,65,67,69-83,88,101H,62,64,66,68H2
InChI_3D1S/C59H99N25O18S4/c60-22-42(87)73-37(24-103)49(95)83-40(27-106)52(98)80-36(23-85)48(94)79-35(21-43(88)89)54(100)84-19-5-10-41(84)53(99)76-32(8-3-17-71-58(65)66)46(92)81-38(25-104)50(96)75-30(6-1-15-69-56(61)62)44(90)78-34(20-28-11-13-29(86)14-12-28)47(93)74-31(7-2-16-70-57(63)64)45(91)82-39(26-105)51(97)77-33(55(101)102)9-4-18-72-59(67)68/h11-14,30-41,85-86,103-106H,1-10,15-27,60H2,(H,73,87)(H,74,93)(H,75,96)(H,76,99)(H,77,97)(H,78,90)(H,79,94)(H,80,98)(H,81,92)(H,82,91)(H,83,95)(H,88,89)(H,101,102)(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72)/t30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
AuxInfo1/1/N:33,34,32,35,25,37,38,36,39,26,1,2,3,4,41,42,40,43,27,29,31,30,44,47,46,48,45,5,6,53,54,52,59,51,49,50,57,56,58,55,28,9,19,13,14,12,11,10,17,16,18,15,7,8,20,22,23,21,24,69,61,66,62,67,60,65,63,68,82,83,81,84,72,75,76,70,80,74,71,73,77,79,78,64,102,99,87,97,100,91,92,90,89,88,95,94,96,93,85,86,98,101,105,104,106,103/E:(11,12)(13,14)(61,62)(63,64)(65,66)(67,68)(88,89)(101,102)/F:33,34,32,35,25,37,38,36,39,26,1,2,3,4,41,42,40,43,27,29,31,30,44,47,46,48,45,5,6,53,54,52,59,51,49,50,57,56,58,55,28,9,19,13,14,12,11,10,17,16,18,15,7,8,20,22,23,21,24,69,61,66,62,67,60,65,63,68,82,83,81,84,72,75,76,70,80,74,71,73,77,79,78,64,102,99,87,100,97,91,92,90,89,88,95,94,96,93,85,86,101,98,105,104,106,103/E:(11,12)(13,14)/rA:205cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;;;;;;s25;s25;s7s26;s5;s9;s19;;;;;s32;s33;s34;s35;s32;s33;s34;s35;;;;;;s8s31;s10s44;s11s29;s12s36;s13s37;s14s38;s15s45;s16s46;s17s47;s18s48;s20s39;w21;w22;w23;w24;s8s27s28;s21;s22;s23;s24;s30;s7s52;s10s49;s9s57;s15s50;s13s51;s11s54;s16s53;s12s56;s17s55;s14s58;s18s59;s21s40;s22s41;s23s42;s24s43;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s6;s19;s20;s44;s45;s46;s47;s48;s1;s2;s3;s4;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s99;s100;s101;s102;s103;s104;s105;s106;/rC:-1.0456,-3.1267,0;-1.0474,-4.8617,0;-2.0508,-3.1257,0;-2.0526,-4.8607,0;-.549,-3.9948,0;-2.5594,-3.9926,0;2.1899,2.4664,0;.4993,2.5426,0;-2.6097,9.6359,0;-2.0996,3.0386,0;2.451,-3.998,0;2.8224,1.0997,0;2.3186,-2.4978,0;1.5836,-5.2291,0;-3.8347,5.036,0;3.1859,-1.2667,0;-2.9721,7.2693,0;1.716,-6.7292,0;.6298,4.7749,0;1.2133,-9.3268,0;8.0207,3.0942,0;7.5126,-4.5034,0;6.7777,-7.2346,0;5.1751,-11.465,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.451,-3.9958,0;-1.7444,10.1373,0;.1312,3.9081,0;5.4221,2.5969,0;4.9151,-4.0006,0;4.1801,-6.7319,0;3.4452,-9.4631,0;4.5555,2.0979,0;4.0496,-3.4997,0;3.3146,-6.2309,0;2.5797,-8.9622,0;6.2887,3.096,0;5.7806,-4.5015,0;5.0456,-7.2328,0;4.3107,-9.9641,0;-3.465,2.6705,0;-2.1042,6.0386,0;4.1878,.4643,0;-3.9747,8.9999,0;-.284,-6.7271,0;-.3675,3.0413,0;-2.9664,3.5373,0;1.451,-3.9969,0;3.689,1.5988,0;3.1841,-2.9988,0;2.4491,-5.73,0;-2.9694,5.5373,0;3.6869,-.4012,0;-3.4734,8.1346,0;.716,-6.7282,0;1.7142,-8.4613,0;8.0196,2.0942,0;8.3781,-5.0043,0;6.7787,-6.2346,0;6.0406,-11.9659,0;.5008,1.5426,0;8.8873,3.5933,0;7.5137,-3.5034,0;7.6432,-7.7356,0;4.3085,-11.9641,0;-.8791,10.6386,0;3.1899,2.4653,0;-1.2343,3.54,0;-2.6081,8.6359,0;-3.8331,4.036,0;1.452,-2.9969,0;2.9501,-4.8645,0;3.685,-2.1333,0;2.8214,.0997,0;-3.4707,6.4026,0;.7171,-5.7282,0;2.2151,-7.5958,0;7.1552,3.5951,0;6.6461,-5.0024,0;5.9111,-7.7337,0;5.1762,-10.465,0;1.6908,3.333,0;1.3645,3.0439,0;-3.4764,10.1346,0;-2.098,2.0386,0;2.9519,-3.1325,0;1.9569,1.6006,0;2.3197,-1.4978,0;1.5847,-4.2291,0;-4.7015,5.5347,0;2.1859,-1.2656,0;-1.9721,7.2709,0;2.2169,-5.8637,0;1.6298,4.7764,0;1.7123,-10.1933,0;-3.5594,-3.9916,0;.1285,5.6401,0;.2133,-9.3257,0;-3.9637,1.8037,0;-1.2389,6.5399,0;5.0533,-.0366,0;-4.476,9.8651,0;-1.284,-6.726,0;-.7945,-2.6944,0;-.7973,-5.2947,0;-2.2991,-2.6917,0;-2.3018,-5.2942,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.4505,-4.4958,0;.4515,-3.4958,0;-1.9951,10.5699,0;-1.4937,9.7046,0;.5646,3.6587,0;-.3022,4.1574,0;5.6716,2.1637,0;5.1726,3.0302,0;5.1655,-3.5678,0;4.6646,-4.4333,0;4.4306,-6.2991,0;3.9297,-7.1646,0;3.1947,-9.8959,0;3.6956,-9.0304,0;4.8051,1.6646,0;4.306,2.5311,0;3.7991,-3.9324,0;4.3,-3.0669,0;3.0642,-6.6637,0;3.5651,-5.7982,0;2.3292,-9.395,0;2.8301,-8.5295,0;6.5382,2.6627,0;6.0391,3.5293,0;6.031,-4.0688,0;5.5301,-4.9343,0;5.2961,-6.8,0;4.7952,-7.6655,0;4.0602,-10.3968,0;4.5611,-9.5313,0;-3.8984,2.9199,0;-3.0316,2.4212,0;-1.8535,5.606,0;-2.3548,6.4713,0;4.4382,.897,0;3.755,.7147,0;-4.4073,8.7492,0;-3.5421,9.2505,0;-.2845,-7.2271,0;-.2834,-6.2271,0;-.6169,2.6079,0;-2.717,3.9707,0;1.4504,-4.4969,0;3.9385,1.1655,0;2.9336,-3.4315,0;2.1987,-6.1628,0;-2.7188,5.1047,0;4.1196,-.6517,0;-3.906,7.8839,0;.7155,-7.2282,0;1.2814,-8.2108,0;8.4524,1.8437,0;8.3776,-5.5043,0;7.212,-5.9851,0;6.04,-12.4659,0;9.32,3.3428,0;8.8878,4.0933,0;7.0809,-3.2529,0;7.947,-3.2538,0;8.0764,-7.486,0;7.6426,-8.2355,0;4.308,-12.4641,0;3.8758,-11.7136,0;-.4457,10.3892,0;-.8799,11.1386,0;3.4404,2.8981,0;-1.2351,4.0399,0;-2.1747,8.3866,0;-4.2658,3.7853,0;1.0193,-2.7464,0;3.4501,-4.8651,0;4.185,-2.1338,0;2.3881,-.1498,0;-3.9707,6.4018,0;.2843,-5.4777,0;2.7151,-7.5963,0;7.1558,4.0951,0;6.6455,-5.5024,0;5.9106,-8.2337,0;5.6094,-10.2154,0;-3.809,-3.5583,0;.3778,6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DuplicatesCHEMBL5192422_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192422_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192422_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192422_s0_p0.sdf