CompChem-Database: details for selected entry

DB05875_s0_p0 (5589)

FormulaC64H100N18O15S
MW1393.67
InChIKeyOUPXSLGGCPUZJJ-AJTGIBPYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms198
Number_Heavy_Atoms98
Number_Rings4
Number_Bonds201
Rotat_Bonds53
Unbranched_Chain5
Chiral_Centers10
ONatoms33
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors21
OpenEye_HB_Acceptors18
Lipinski_HB_Donors15
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-5.23
logP3.9078
PSA550.36
MR367.155
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-696.57029
PM7_Total_Energy_ev-17174.65335
PM7_Electronic_Energy_ev-326595.89766
PM7_Dipole_Debye16.08594
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.438
PM7_LUMO_Energy_ev0.143
PM7_COSMO_Area_square_ang1004.08
PM7_COSMO_Volue_cubic_ang1770.25
PM7_Electron_Affinity_ev-0.143
PM7_Ionization_Energy_ev8.438
PM7_Energy_Gap_ev8.581
PM7_Global_Hardness_ev4.2905
PM7_Global_Softness_ev0.23307306840694558
PM7_Chemical_Potential_ev-4.1475
PM7_Electronigativity_ev4.1475
PM7_Back_Donation_Energy_ev-1.072625
PM7_Electrophilicity_ev2.004633055587927
OPENEYE_Name(2~{S})-2-[[(2~{R})-1-[(2~{S})-6-amino-2-[[(2~{S})-1-[(2~{S})-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-~{N}-[(1~{S})-4-amino-1-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfonyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]pentanediamide
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N(C)CC(=O)NC(C(=O)NC(C(=O)N)CCS(=O)(=O)C)CC(C)C)Cc2ccccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)N
Canonical_SMILESNCCCC[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(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCS(=O)(=O)C)CC(C)C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N
InChI1/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/f/h70,72-79H,67-69,71H2
InChI_3D1S/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50+/m0/s1
AuxInfo1/1/N:35,36,37,38,1,2,3,4,5,6,46,47,48,27,28,7,8,9,10,50,49,29,30,45,44,42,41,51,53,54,31,32,55,52,39,40,43,64,11,12,56,58,61,60,57,62,59,63,33,34,18,17,19,20,22,23,24,21,14,13,15,25,16,26,72,73,69,68,70,65,71,81,76,77,79,75,74,78,80,82,66,67,88,87,89,90,92,93,94,91,84,83,85,95,86,96,97,98/E:(1,2)(7,8)(9,10)(16,17)(18,19)(70,71)(96,97)/F:m/E:(1,2)(7,8)(9,10)(16,17)(18,19)(96,97)/CRV:98.6/rA:198cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;;;;s27;s28;s27;s28;s13s29;s14s30;;;;;s11;s12;s17;s18;s19;s41;s42;;s46;;s46;s48;;;s47;s48;s51;s15s50;s16s49;s20s51;s21s39;s22s44;s23s45;s24s52;s25s40;s35s36s52;w26;s15s31s33;s16s32s34;s17;s18;s20;s26;s53;s56;s13s57;s14s60;s19s62;s24s58;s23s59;s22s61;s21s63;s26s54;s25s37s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;d25;;;s38s55d96d97;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;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;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;/rC:12.3161,-4.8929,0;4.2267,-9.244,0;11.5093,-5.4837,0;12.2136,-3.8981,0;5.2215,-9.1415,0;3.6359,-8.4372,0;10.5906,-5.0757,0;11.295,-3.4901,0;5.6296,-8.2229,0;4.044,-7.5186,0;10.4788,-4.0768,0;5.0429,-7.4067,0;2.2261,.5435,0;5.2546,-1.1017,0;.4993,2.5426,0;3.6501,.0533,0;4.5481,-3.9239,0;10.6883,-.5259,0;9.5142,-8.4257,0;10.6073,-11.7934,0;8.0676,-5.1941,0;6.6799,-1.5882,0;7.4543,-2.8798,0;10.8307,-9.1571,0;7.5811,-6.6193,0;-3.8362,6.036,0;;6.8728,.8922,0;1.0015,0,0;6.9772,-.1039,0;-.3065,.9518,0;5.8942,1.0977,0;1.3133,.9518,0;6.0632,-.5133,0;12.9625,-6.8213,0;13.4704,-8.1412,0;6.8779,-8.2023,0;14.6688,-12.5033,0;8.8795,-3.3663,0;5.7533,-5.8074,0;5.462,-4.3299,0;9.8798,-1.1144,0;8.6004,-8.0197,0;5.868,-3.416,0;9.0713,-1.7029,0;2.4251,-2.6852,0;1.5123,-2.2769,0;-2.1011,4.0386,0;2.8334,-1.7724,0;-1.2343,3.54,0;11.9271,-11.2854,0;11.6426,-7.3293,0;1.104,-3.1897,0;-2.9679,4.5373,0;12.841,-11.6914,0;-.3675,3.0413,0;3.2418,-.8596,0;11.0132,-10.8795,0;8.4735,-4.2802,0;6.2739,-2.5021,0;8.2628,-2.2914,0;11.2367,-8.2432,0;6.6672,-6.2134,0;12.5565,-7.7352,0;-2.9709,6.5373,0;.5008,1.5426,0;5.3908,.2332,0;3.7396,-4.5124,0;10.5829,.4685,0;9.6128,-11.8987,0;-4.703,6.5347,0;.6956,-4.1026,0;.1312,3.9081,0;2.3289,-.4512,0;5.36,-2.0962,0;10.3228,-7.8372,0;11.4192,-9.9656,0;7.5596,-3.8743,0;7.6743,-1.4828,0;7.0731,-5.2995,0;-3.8347,5.036,0;7.6865,-7.6138,0;3.0362,1.1299,0;4.3408,-.6958,0;1.3645,3.0439,0;3.0637,.8633,0;4.4427,-2.9295,0;11.6022,-.9319,0;9.6196,-9.4201,0;11.1957,-12.6019,0;8.6561,-6.0026,0;6.0914,-.7797,0;6.5404,-2.4739,0;9.8363,-9.2624,0;8.3896,-6.0309,0;13.3489,-13.0112,0;14.1609,-11.1834,0;13.7549,-12.0973,0;12.773,-5.0959,0;4.0238,-9.701,0;11.5627,-5.9809,0;12.6183,-3.6045,0;5.5152,-9.5462,0;3.1388,-8.4906,0;10.1872,-5.3711,0;11.2437,-2.9927,0;6.1269,-8.1717,0;3.7485,-7.1152,0;.0518,-.4973,0;-.4893,-.1031,0;7.3728,.8925,0;6.9243,1.3895,0;1.4904,-.1047,0;.9488,-.4972,0;7.1324,-.5792,0;7.4663,.0004,0;-.7634,.7487,0;-.5571,1.3845,0;6.0485,1.5733,0;5.4377,1.3018,0;1.5638,1.3845,0;6.3138,-.9459,0;12.5055,-6.6184,0;13.4194,-7.0243,0;13.1654,-6.3644,0;13.6734,-7.6842,0;13.2674,-8.5981,0;13.9273,-8.3442,0;7.1722,-8.6065,0;6.5837,-7.798,0;6.4737,-8.4965,0;14.8718,-12.0463,0;14.4658,-12.9602,0;15.1257,-12.7063,0;9.0825,-2.9094,0;8.4225,-3.1634,0;5.9563,-5.3505,0;5.2964,-5.6045,0;5.919,-4.5329,0;5.259,-4.7868,0;9.5856,-.7101,0;10.174,-1.5187,0;8.8033,-7.5628,0;8.3974,-8.4767,0;6.3249,-3.619,0;5.411,-3.213,0;9.3655,-2.1071,0;8.7771,-1.2986,0;2.8815,-2.8894,0;2.221,-3.1416,0;1.7164,-1.8205,0;1.0559,-2.0727,0;-1.8518,4.472,0;-2.3504,3.6052,0;3.2899,-1.9766,0;2.377,-1.5682,0;-1.4836,3.1066,0;-.985,3.9733,0;11.7241,-11.7424,0;12.1301,-10.8285,0;11.8456,-6.8723,0;11.1857,-7.1263,0;.6475,-2.9856,0;1.5604,-3.3939,0;-2.7185,4.9707,0;-3.2172,4.1039,0;13.044,-11.2344,0;12.638,-12.1483,0;-.6169,2.6079,0;3.6982,-1.0637,0;10.5563,-10.6765,0;8.9305,-4.4832,0;6.7309,-2.7051,0;8.557,-2.6956,0;11.6936,-8.4461,0;6.4642,-6.6703,0;12.3535,-8.1922,0;-2.5375,6.288,0;3.7923,-5.0096,0;3.2827,-4.3094,0;10.126,.6715,0;10.9872,.7627,0;9.3186,-11.4945,0;9.4099,-12.3557,0;-4.7038,7.0347,0;-5.1356,6.284,0;.1983,-4.154,0;.9888,-4.5076,0;-.1195,4.3407,0;.6312,3.9088,0;1.9239,-.7444,0;4.9558,-2.3904,0;10.2701,-7.34,0;11.9164,-9.9129,0;7.1554,-4.1685,0;7.8773,-1.0259,0;6.7789,-4.8952,0;-4.2673,4.7853,0;
DuplicatesDB05875_s0_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05875_s0_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05875_s0_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05875_s0_p0.sdf