CompChem-Database: details for selected entry

CHEMBL5192422_s0_p7 (2534798)

FormulaC59H102N25O18S4
MW1577.85
InChIKeyDJJSBEHWEBTNKF-VBSWTURKNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms210
Number_Heavy_Atoms106
Number_Rings2
Number_Bonds211
Rotat_Bonds73
Unbranched_Chain4
Chiral_Centers12
ONatoms43
HB_Donor24
HB_Acceptor18
OpenEye_HB_Donors40
OpenEye_HB_Acceptors17
Lipinski_HB_Donors26
Lipinski_HB_Acceptors43
Lipinski_Violations3
XLogP30
XLogP-10.89
logP-1.3174
PSA894.59
MR401.947
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-296.05223
PM7_Total_Energy_ev-19286.68057
PM7_Electronic_Energy_ev-316860.68959
PM7_Dipole_Debye31.48401
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.098
PM7_LUMO_Energy_ev-5.848
PM7_COSMO_Area_square_ang1310.53
PM7_COSMO_Volue_cubic_ang1833.89
PM7_Electron_Affinity_ev5.848
PM7_Ionization_Energy_ev12.098
PM7_Energy_Gap_ev6.25
PM7_Global_Hardness_ev3.125
PM7_Global_Softness_ev0.32
PM7_Chemical_Potential_ev-8.973
PM7_Electronigativity_ev8.973
PM7_Back_Donation_Energy_ev-0.78125
PM7_Electrophilicity_ev12.88235664
OPENEYE_Name(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{R})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{R})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[(2-azaniumylacetyl)amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxylato-propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]pentanoate
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)CS)CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CS)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C[NH3+])O
Canonical_SMILES[NH3+]CC(=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(=[NH2])N)CS)CCCNC(=[NH2])N)Cc1ccc(cc1)O)CCCNC(=[NH2])N)CS)CCCNC(=[NH2])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)/p+3/fC59H102N25O18S4/h60,69-83H,61-68H2/q+3
InChI_3D1S/C59H103N25O18S4/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/h11-14,30-41,69-72,85-86,103-106H,1-10,15-27,60-68H2,(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)/p+1/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:m/E:m/rA:208cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNN+NNNNNNNNNNNNNNNOOOOOOOOOOOOOOOO-O-OSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d21;d22;d23;d24;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;s102;s103;s104;s105;s106;s60;s61;s62;s63;s69;/rC:5.9697,3.396,0;6.6781,4.9798,0;5.0521,3.8065,0;5.7606,5.3902,0;6.7781,3.9848,0;4.9429,4.8057,0;2.9108,.2372,0;.4993,2.5426,0;-8.1975,2.9312,0;-1.2358,4.5399,0;9.5166,2.7598,0;4.8392,-1.5741,0;8.7818,1.4452,0;9.2291,4.2381,0;-3.8347,5.036,0;6.9704,-.4832,0;-6.2001,4.6663,0;9.9639,5.5526,0;.6298,4.7749,0;11.6658,7.2365,0;2.8795,-5.6272,0;12.1276,-2.0956,0;14.789,3.942,0;9.3471,11.5208,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.6909,3.5764,0;-8.6962,2.0644,0;.1312,3.9081,0;3.1098,-2.9915,0;10.1991,-.2842,0;12.2132,4.5465,0;10.4655,9.1231,0;3.5181,-2.0786,0;9.2863,.1241,0;11.2185,4.4437,0;10.5683,8.1284,0;2.7014,-3.9043,0;11.112,-.6926,0;13.2079,4.6493,0;10.3627,10.1178,0;-1.6039,5.9054,0;-5.5682,6.0333,0;6.1538,-2.3089,0;-7.5656,4.2982,0;8.1382,6.3693,0;-.3675,3.0413,0;-2.1026,5.0386,0;8.6037,3.1681,0;3.9264,-1.1658,0;8.3735,.5324,0;10.2238,4.3409,0;-4.7015,5.5347,0;6.5621,-1.3961,0;-6.6988,3.7995,0;9.0511,5.961,0;10.6711,7.1337,0;3.8742,-5.5244,0;13.0404,-2.5039,0;14.3807,3.0292,0;8.5371,10.9345,0;.5008,1.5426,0;2.4712,-6.54,0;11.3176,-2.682,0;15.7837,4.0448,0;9.2443,12.5155,0;-9.1948,1.1977,0;3.0136,-.7575,0;-1.2343,3.54,0;-7.1975,2.9328,0;-2.9694,5.5373,0;8.1954,2.2553,0;10.3266,3.3462,0;7.9651,-.3804,0;5.6493,-.9877,0;-5.2001,4.6679,0;8.6427,5.0481,0;10.7739,6.139,0;2.2931,-4.8171,0;12.0248,-1.1009,0;14.2026,4.7521,0;10.2599,11.1125,0;3.7208,.8236,0;1.3645,3.0439,0;-8.6988,3.7965,0;-.3706,5.0413,0;9.6194,1.7651,0;4.942,-2.5688,0;9.7765,1.548,0;8.8208,3.3252,0;-3.8331,4.036,0;6.3841,.3268,0;-6.7015,5.5316,0;10.0667,4.5579,0;1.6298,4.7764,0;12.0742,8.1493,0;4.0301,5.214,0;.1285,5.6401,0;12.2522,6.4265,0;-1.1053,6.7722,0;-6.435,6.532,0;7.0666,-2.7172,0;-8.4324,4.7969,0;7.2254,6.7776,0;6.0218,2.8987,0;7.0836,5.2724,0;4.648,3.5121,0;5.7106,5.8877,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;7.8951,4.0329,0;7.4867,3.12,0;-8.2628,1.8151,0;-9.1296,2.3138,0;.5646,3.6587,0;-.3022,4.1574,0;2.6533,-2.7873,0;3.5662,-3.1956,0;9.995,-.7407,0;10.4033,.1722,0;12.2646,4.0491,0;12.1618,5.0438,0;9.9682,9.0717,0;10.9629,9.1745,0;3.0617,-1.8745,0;3.9745,-2.2828,0;9.0821,-.3323,0;9.4905,.5805,0;11.1671,4.941,0;11.2699,3.9463,0;10.071,8.077,0;11.0657,8.1798,0;3.1578,-4.1085,0;2.245,-3.7001,0;11.3161,-.2361,0;10.9078,-1.149,0;13.2593,4.1519,0;13.1565,5.1466,0;9.8654,10.0664,0;10.8601,10.1692,0;-2.0373,6.1548,0;-1.1706,5.6561,0;-5.3189,6.4667,0;-5.8176,5.5999,0;5.9496,-2.7653,0;5.6974,-2.1047,0;-7.3163,4.7316,0;-7.8149,3.8648,0;7.9341,5.9129,0;8.3424,6.8257,0;-.6169,2.6079,0;-2.352,4.6052,0;8.8079,3.6245,0;4.1306,-.7094,0;7.917,.7366,0;10.1724,4.8382,0;-4.4521,5.968,0;7.0185,-1.6002,0;-6.2654,3.5502,0;9.2552,6.4174,0;10.1738,7.0823,0;4.1674,-5.9294,0;13.4455,-2.2107,0;14.6739,2.6242,0;8.5885,10.4371,0;1.9738,-6.5914,0;2.7643,-6.945,0;10.8612,-2.4778,0;11.369,-3.1793,0;16.0769,3.6398,0;15.9879,4.5013,0;8.7879,12.7197,0;9.6493,12.8087,0;-8.7614,.9483,0;-9.6282,1.447,0;2.6085,-1.0507,0;-1.6669,3.2893,0;-6.9468,2.5001,0;-2.9702,6.0373,0;7.6981,2.2039,0;10.783,3.142,0;8.2583,-.7854,0;5.5979,-.4904,0;-4.9495,4.2352,0;8.1454,4.9967,0;11.2303,5.9348,0;1.7958,-4.8685,0;12.4298,-.8077,0;14.4068,5.2085,0;10.6649,11.4057,0;3.625,4.9208,0;-1.3559,7.2048,0;-6.4358,7.032,0;7.118,-3.2146,0;-8.4332,5.2969,0;6.8204,6.4844,0;4.0783,-5.068,0;13.0918,-3.0013,0;13.8833,2.9778,0;8.0806,11.1386,0;-9.4442,.7643,0;
DuplicatesCHEMBL5192422_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192422_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192422_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192422_s0_p7.sdf