CompChem-Database: details for selected entry

DB00014_p0 (1)

FormulaC59H84N18O14
MW1269.43
InChIKeyBLCLNMBMMGCOAS-LMKYEUCVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms175
Number_Heavy_Atoms91
Number_Rings6
Number_Bonds180
Rotat_Bonds45
Unbranched_Chain4
Chiral_Centers9
ONatoms32
HB_Donor17
HB_Acceptor14
OpenEye_HB_Donors20
OpenEye_HB_Acceptors15
Lipinski_HB_Donors17
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP-4.79
logP2.78
PSA495.89
MR334.69
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-553.16549
PM7_Total_Energy_ev-15870.04854
PM7_Electronic_Energy_ev-264659.42888
PM7_Dipole_Debye8.53233
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.414
PM7_LUMO_Energy_ev-0.172
PM7_COSMO_Area_square_ang984.29
PM7_COSMO_Volue_cubic_ang1548.54
PM7_Electron_Affinity_ev0.172
PM7_Ionization_Energy_ev8.414
PM7_Energy_Gap_ev8.242
PM7_Global_Hardness_ev4.121
PM7_Global_Softness_ev0.2426595486532395
PM7_Chemical_Potential_ev-4.293
PM7_Electronigativity_ev4.293
PM7_Back_Donation_Energy_ev-1.03025
PM7_Electrophilicity_ev2.2360894200436787
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-1-(~{tert}-butoxymethyl)-2-[[(1~{S})-1-[[(1~{S})-4-guanidino-1-[(2~{S})-2-(ureidocarbamoyl)pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NNC(=O)N)CCCN=C(N)N)CC(C)C)COC(C)(C)C)Cc4ccc(cc4)O)CO)NC(=O)C(Cc5cnc[nH]5)NC(=O)C6CCC(=O)N6
Canonical_SMILESOC[C@@H](C(=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)NNC(=O)N)CCCN=C(N)N)CC(C)C)COC(C)(C)C)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1[nH]cnc1
InChI1/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/f/h66-76H,60-62H2
InChI_3D1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1
AuxInfo1/1/N:37,38,39,40,41,1,2,45,32,3,6,46,33,4,5,7,8,31,30,48,34,47,42,43,44,10,9,49,50,11,58,13,14,17,16,12,15,35,51,52,53,54,55,56,57,36,18,19,22,23,24,25,26,27,20,21,28,29,59,66,67,68,60,61,62,63,64,71,72,73,74,69,75,76,70,77,65,90,89,78,79,82,83,84,85,86,87,80,81,88,91/E:(1,2)(3,4,5)(14,15)(16,17)(60,61)/F:m/E:m/rA:175cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d10s12;d6s12;s7d8;d9;;;;;;;;;;;;;s18;s30;;s32;s32;s19s31;s20s33;;;;;;s13;s14;s17;;s45;;s45;;;s21s46;s22s47;s23s42;s24s43;s25s44;s26s49;s27s50;s37s38s47;s39s40s41;s9d11;d28s48;s10s15;s11s17;s18s35;s21s34s36;s28;s28;s29;s19s55;s20;s22s51;s27s52;s26s53;s25s54;s24s56;s23s57;s29s70;d18;d19;d20;d21;d22;d23;d24;d25;d26;d27;d29;s16;s49;s50s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;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;s52;s53;s54;s55;s56;s57;s58;s62;s63;s64;s66;s66;s67;s67;s68;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s89;s90;/rC:;0,1.0058,0;.868,-.4978,0;7.6989,-3.1567,0;7.1629,-1.5066,0;.868,1.5138,0;8.655,-2.8461,0;8.1189,-1.196,0;-2.5245,-3.1361,0;3.2858,.5023,0;-3.0279,-4.6778,0;1.736,-.0012,0;6.9577,-2.4854,0;2.6938,-.3125,0;1.736,1.0058,0;8.8698,-1.8642,0;-1.7172,-3.7264,0;-.0039,-7.4401,0;.538,-4.5709,0;9.5069,-12.2613,0;7.7877,-8.7684,0;7.4517,-7.3004,0;5.9113,-4.9282,0;3.8524,-3.879,0;1.8493,-2.5678,0;4.4433,-5.2642,0;6.2474,-6.3962,0;13.2862,-7.8927,0;10.0983,-14.8401,0;.9089,-7.8483,0;1.5783,-7.1034,0;6.611,-11.8836,0;7.5903,-12.0934,0;6.5106,-10.8887,0;1.0787,-6.2353,0;8.0945,-11.228,0;4.7011,-8.8606,0;4.775,-10.2728,0;11.0027,-4.8513,0;9.7427,-4.2092,0;10.3606,-6.1114,0;5.2934,-3.0261,0;3.2345,-1.9769,0;-.0529,-3.1857,0;10.6409,-7.8415,0;9.6899,-8.1505,0;6.1133,-8.7866,0;11.592,-7.5325,0;2.5412,-5.8822,0;8.1495,-5.7783,0;8.7388,-8.4594,0;6.7825,-8.0435,0;5.6023,-3.9771,0;3.5435,-2.9279,0;.8982,-2.8767,0;3.4922,-5.5732,0;7.1984,-6.0872,0;5.4442,-9.5297,0;10.0516,-5.1603,0;-3.3349,-3.7243,0;12.5431,-7.2235,0;2.6938,1.3169,0;-2.0235,-4.6786,0;.0962,-6.4448,0;7.4238,-10.4801,0;14.2372,-7.5837,0;13.0782,-8.8708,0;9.1834,-15.2438,0;1.2072,-3.8278,0;9.399,-13.2555,0;8.4298,-7.5084,0;6.0394,-7.3743,0;4.6513,-4.2861,0;2.5924,-3.2369,0;3.1833,-4.6221,0;6.8895,-5.1362,0;10.2061,-13.846,0;-.8692,-7.9414,0;-.4401,-4.3629,0;10.4218,-11.8576,0;7.0446,-8.0992,0;7.1427,-6.3493,0;5.2421,-5.6713,0;4.8306,-4.087,0;2.0572,-1.5896,0;5.1864,-5.9334,0;5.5042,-5.727,0;10.9053,-15.4306,0;9.8209,-1.5552,0;2.8501,-6.8332,0;9.1006,-5.4693,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.5943,-3.6456,0;6.7908,-1.1725,0;.868,2.0138,0;9.0255,-3.1818,0;8.2214,-.7066,0;-2.5236,-2.6361,0;3.7858,.5023,0;-3.3225,-5.0818,0;1.3135,-8.1421,0;.6586,-8.2811,0;1.983,-6.8097,0;1.9129,-7.4749,0;6.5575,-12.3808,0;6.111,-11.882,0;8.0464,-12.2982,0;7.4346,-12.5685,0;6.0213,-10.9916,0;6.3562,-10.4132,0;1.5356,-6.0322,0;8.4301,-10.8573,0;4.3665,-9.2321,0;5.0356,-8.489,0;4.3295,-8.526,0;5.1466,-10.6074,0;4.4034,-9.9383,0;4.4404,-10.6444,0;10.8482,-4.3758,0;11.4782,-4.6969,0;11.1572,-5.3269,0;9.2671,-4.3637,0;10.2182,-4.0548,0;9.5882,-3.7337,0;10.8361,-5.9569,0;9.8851,-6.2659,0;10.5151,-6.5869,0;4.8178,-3.1805,0;5.1389,-2.5505,0;2.759,-2.1314,0;3.71,-1.8224,0;-.2073,-2.7102,0;.1016,-3.6612,0;10.4864,-7.3659,0;10.7954,-8.317,0;9.8443,-8.626,0;9.5354,-7.6749,0;5.7418,-8.452,0;6.4849,-9.1212,0;11.4375,-7.057,0;11.7465,-8.008,0;2.0656,-6.0367,0;2.3867,-5.4066,0;8.304,-6.2538,0;7.995,-5.3027,0;8.8933,-8.935,0;7.1541,-8.3781,0;6.0779,-3.8226,0;4.019,-2.7735,0;.7437,-2.4012,0;3.6467,-6.0487,0;7.3529,-6.5628,0;5.8157,-9.8643,0;2.8483,1.7924,0;-1.7291,-5.0828,0;-.2762,-6.1111,0;14.3412,-7.0947,0;14.6088,-7.9183,0;13.4498,-9.2054,0;12.6027,-9.0253,0;9.1295,-15.7409,0;8.7799,-14.9486,0;1.6963,-3.9318,0;8.9416,-13.4573,0;8.7644,-7.1368,0;5.5639,-7.5288,0;4.2797,-3.9515,0;2.4884,-3.726,0;2.6942,-4.5182,0;7.224,-4.7646,0;10.6636,-13.6441,0;10.1924,-1.8898,0;3.3392,-6.9372,0;
DuplicatesDB00014_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00014_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00014_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00014_p0.sdf