CompChem-Database: details for selected entry

CHEMBL5194345_s0_p0 (2536953)

FormulaC58H98N16O10S
MW1211.57
InChIKeyVMJQIJSLAWUCDY-CKEXAHCANA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms85
Number_Rings2
Number_Bonds184
Rotat_Bonds48
Unbranched_Chain4
Chiral_Centers4
ONatoms26
HB_Donor12
HB_Acceptor6
OpenEye_HB_Donors20
OpenEye_HB_Acceptors10
Lipinski_HB_Donors16
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP2.82
logP9.6886
PSA460.36
MR332.039
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-360.5193
PM7_Total_Energy_ev-14556.18988
PM7_Electronic_Energy_ev-236605.83828
PM7_Dipole_Debye10.91128
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.283
PM7_LUMO_Energy_ev-0.253
PM7_COSMO_Area_square_ang1051.34
PM7_COSMO_Volue_cubic_ang1585.25
PM7_Electron_Affinity_ev0.253
PM7_Ionization_Energy_ev8.283
PM7_Energy_Gap_ev8.03
PM7_Global_Hardness_ev4.015
PM7_Global_Softness_ev0.24906600249066002
PM7_Chemical_Potential_ev-4.268
PM7_Electronigativity_ev4.268
PM7_Back_Donation_Energy_ev-1.00375
PM7_Electrophilicity_ev2.2684712328767125
OPENEYE_Namemethyl (2~{S})-5-guanidino-2-[[(2~{S})-5-guanidino-2-[[2-[2-[2-[2-[[(1~{S})-4-guanidino-1-[[(1~{S})-4-guanidino-1-methoxycarbonyl-butyl]carbamoyl]butyl]amino]-2-oxo-ethoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl]amino]pentanoyl]amino]pentanoate
SMILESc1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)NC(C(=O)NC(C(=O)OC)CCCNC(=N)N)CCCNC(=N)N)C(C)(C)CC(C)(C)C)OCC(=O)NC(C(=O)NC(C(=O)OC)CCCNC(=N)N)CCCNC(=N)N
Canonical_SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)COc1ccc(cc1Sc1cc(ccc1OCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CCCNC(=N)N)CCCNC(=N)N)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C)CCCNC(=N)N)CCCNC(=N)N
InChI1/C58H98N16O10S/c1-55(2,3)33-57(7,8)35-21-23-41(83-31-45(75)71-37(17-13-25-67-51(59)60)47(77)73-39(49(79)81-11)19-15-27-69-53(63)64)43(29-35)85-44-30-36(58(9,10)34-56(4,5)6)22-24-42(44)84-32-46(76)72-38(18-14-26-68-52(61)62)48(78)74-40(50(80)82-12)20-16-28-70-54(65)66/h21-24,29-30,37-40H,13-20,25-28,31-34H2,1-12H3,(H,71,75)(H,72,76)(H,73,77)(H,74,78)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)/f/h59,61,63,65,67-74H,60,62,64,66H2
InChI_3D1S/C58H98N16O10S/c1-55(2,3)33-57(7,8)35-21-23-41(83-31-45(75)71-37(17-13-25-67-51(59)60)47(77)73-39(49(79)81-11)19-15-27-69-53(63)64)43(29-35)85-44-30-36(58(9,10)34-56(4,5)6)22-24-42(44)84-32-46(76)72-38(18-14-26-68-52(61)62)48(78)74-40(50(80)82-12)20-16-28-70-54(65)66/h21-24,29-30,37-40H,13-20,25-28,31-34H2,1-12H3,(H,71,75)(H,72,76)(H,73,77)(H,74,78)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)/t37-,38-,39-,40-/m0/s1
AuxInfo1/1/N:27,28,29,30,31,32,23,24,25,26,33,34,37,38,39,40,41,42,43,44,1,2,3,4,47,48,49,50,5,6,35,36,45,46,7,8,51,52,53,54,9,10,11,12,13,14,15,16,17,18,19,20,21,22,57,58,55,56,59,63,60,64,61,65,62,66,71,72,73,74,67,68,69,70,75,76,77,78,79,80,83,84,81,82,85/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60,61,62)(63,64,65,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)(83,84)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,61)(60,62)(63,65)(64,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)(83,84)/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;;;;;;;;;s13;s14;;;;;s37;s38;s39;s40;;;s37;s38;s39;s40;s15s41;s16s42;s17s43;s18s44;s7s23s24s45;s8s25s26s46;s27s28s29s45;s30s31s32s46;w19;w20;w21;w22;s19;s20;s21;s22;s13s51;s14s52;s15s53;s16s54;s19s47;s20s48;s21s49;s22s50;d13;d14;d15;d16;d17;d18;s9s35;s10s36;s17s33;s18s34;s11s12;s1;s2;s3;s4;s5;s6;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;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;s49;s50;s50;s51;s52;s53;s54;s59;s60;s61;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s68;s69;s70;s71;s72;s73;s74;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;-3.4641,.995,0;.0133,7.0181,0;-4.3375,3.4925,0;1.8838,8.5126,0;-2.4759,4.998,0;3.3893,10.3741,0;-8.832,1.6132,0;-.9719,12.021,0;-4.3552,9.4924,0;7.8888,10.2269,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;-.9733,4.1364,0;4.2597,11.8716,0;-2.5995,1.4976,0;.0104,6.0181,0;-6.3345,2.4866,0;-.1133,9.5185,0;-3.4818,6.995,0;5.3863,9.3682,0;-5.3345,2.4895,0;-.1162,8.5185,0;-3.4788,5.995,0;4.3863,9.3712,0;2.5981,-.505,0;4.9935,2.144,0;-7.3345,2.4836,0;-.1103,10.5185,0;-3.4847,7.995,0;6.3863,9.3653,0;-4.3345,2.4925,0;.8838,8.5155,0;-3.4759,4.995,0;3.3863,9.3742,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-8.3294,.7486,0;-1.8394,11.5236,0;-5.2197,8.9899,0;8.8888,10.2239,0;-9.832,1.6102,0;-.969,13.021,0;-4.3581,10.4924,0;7.3914,11.0944,0;-4.3316,1.4925,0;.8808,7.5155,0;-3.4729,3.995,0;2.3863,9.3771,0;-8.3345,2.4807,0;-.1074,11.5184,0;-3.4877,8.995,0;7.3863,9.3623,0;-3.4611,-.005,0;-.8512,7.5206,0;-5.205,3.9899,0;2.3812,7.6451,0;-1.9785,5.8655,0;2.5247,10.8767,0;-1.735,2.0001,0;.0074,5.0181,0;-1.9733,4.1334,0;4.2568,10.8716,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-.9719,3.6364,0;-.9748,4.6364,0;-.4733,4.1378,0;4.7597,11.8701,0;3.7597,11.8731,0;4.2612,12.3716,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-.4896,6.0196,0;.5104,6.0166,0;-6.3331,1.9866,0;-6.336,2.9866,0;-.6133,9.5199,0;.3867,9.517,0;-2.9818,6.9965,0;-3.9818,6.9935,0;5.3878,9.8682,0;5.3848,8.8683,0;-5.3331,1.9895,0;-5.336,2.9895,0;-.6162,8.5199,0;-.1177,8.0185,0;-3.9788,5.9935,0;-2.9788,5.9965,0;4.3848,8.8712,0;4.3878,9.8712,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-7.333,1.9836,0;-7.336,2.9836,0;-.6103,10.5199,0;.3897,10.517,0;-3.9847,7.9935,0;-2.9847,7.9965,0;6.3878,9.8653,0;6.3848,8.8653,0;-3.8345,2.494,0;.8852,9.0155,0;-3.9759,4.9935,0;3.3848,8.8742,0;-7.8294,.7501,0;-1.8409,11.0236,0;-5.2183,8.4899,0;9.1376,9.7902,0;-10.0807,1.1765,0;-10.0832,2.0425,0;-1.4012,13.2723,0;-.5352,13.2697,0;-4.7919,10.7412,0;-3.9259,10.7437,0;7.6427,11.5267,0;6.8914,11.0959,0;-4.7639,1.2412,0;1.3131,7.2642,0;-3.0392,3.7463,0;2.1376,9.8109,0;-8.5858,2.9129,0;.3264,11.7672,0;-3.0554,9.2463,0;7.635,8.9286,0;
DuplicatesCHEMBL5194345_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194345_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194345_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194345_s0_p0.sdf