CompChem-Database: details for selected entry

DB11906_p0 (9629)

FormulaC80H102ClN15O14
MW1533.23
InChIKeyZWNUQDJANZGVFO-HVPPOXTENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms212
Number_Heavy_Atoms110
Number_Rings7
Number_Bonds218
Rotat_Bonds53
Unbranched_Chain5
Chiral_Centers10
ONatoms29
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors16
Lipinski_HB_Donors14
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP4.15
logP8.0975
PSA428.65
MR418.97
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-601.77094
PM7_Total_Energy_ev-18403.3114
PM7_Electronic_Energy_ev-349575.25419
PM7_Dipole_Debye5.07331
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.247
PM7_LUMO_Energy_ev-0.853
PM7_COSMO_Area_square_ang1209.87
PM7_COSMO_Volue_cubic_ang1951.19
PM7_Electron_Affinity_ev0.853
PM7_Ionization_Energy_ev8.247
PM7_Energy_Gap_ev7.394
PM7_Global_Hardness_ev3.697
PM7_Global_Softness_ev0.2704895861509332
PM7_Chemical_Potential_ev-4.55
PM7_Electronigativity_ev4.55
PM7_Back_Donation_Energy_ev-0.92425
PM7_Electrophilicity_ev2.799905328644847
OPENEYE_Name(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(isopropylamino)hexanoyl]-~{N}-[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]pyrrolidine-2-carboxamide
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc4ccc(cc4)NC(=O)C)Cc5ccc(cc5)NC(=O)C)CO)Cc6cccnc6)Cc7ccc(cc7)Cl)NC(=O)C
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)N[C@@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)C)Cc1ccc(cc1)NC(=O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI1/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/f/h85-95H,82H2
InChI_3D1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/t48-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1
AuxInfo1/1/N:55,56,57,58,54,51,52,53,1,2,64,65,3,47,7,4,5,66,48,8,13,14,9,10,11,12,6,19,20,15,16,17,18,22,68,49,67,21,61,59,60,62,63,23,69,79,80,71,36,37,38,28,26,27,29,30,24,25,33,31,32,70,72,76,75,73,74,77,78,50,39,40,44,41,43,42,45,46,34,35,110,83,81,95,86,84,85,88,87,89,91,90,93,92,94,82,109,98,99,100,101,102,106,103,105,104,107,108,96,97/E:(1,2)(3,4)(21,22)(23,24)(25,26)(28,29)(30,31)(32,33)/F:m/E:m/rA:212cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;;;d9;s10;d11;s12;d13;s14;;s3;;d4s6;d5s21s24;s9d10;s11d12;s13d14;s8d21;s7d23;s15d16;s17d18;s19d20;;;;;;;;;;;;;;;s47;s47;s34s48;s36;s37;s38;;;;;;s26;s27;s28;s29;s30;;s64;s64;;s65;;s35s66;s39s54;s40s67;s41s59;s42s60;s43s61;s44s62;s45s63;s46s69;s55s56s67;s57s58;d22s23;s35s49s50;s39;s31s36;s32s37;s34s71;s40s70;s38s76;s41s72;s42s73;s44s75;s46s74;s43s77;s45s78;s68s80;d34;d35;d36;d37;d38;d39;d40;d41;d42;d43;d44;d45;d46;s69;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s47;s47;s48;s48;s49;s49;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s83;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s109;/rC:11.3581,4.6803,0;11.8595,3.8085,0;-.8675,.4975,0;10.3576,4.6792,0;11.3602,2.9356,0;8.8522,3.8148,0;;8.347,2.9462,0;2.7003,-8.3414,0;4.2016,-9.211,0;.3778,-4.1114,0;1.2475,-2.6101,0;4.2409,3.5907,0;3.3712,2.0894,0;2.1965,-9.2112,0;3.6978,-10.0808,0;-.492,-3.6075,0;.3777,-2.1062,0;3.3711,4.0946,0;2.5014,2.5933,0;9.8571,2.0725,0;-.8675,1.5027,0;.8675,1.5027,0;9.8523,3.8144,0;10.3547,2.9432,0;3.7003,-8.3457,0;1.2431,-3.6101,0;4.2366,2.5907,0;8.8494,2.075,0;.8675,.4975,0;2.6926,-10.0853,0;-.4965,-2.6024,0;2.497,3.5984,0;8.6766,-9.0687,0;7.2012,-7.7527,0;1.1914,-10.9492,0;-2.2285,-2.5999,0;8.7108,-1.1568,0;9.0454,-11.4343,0;5.8361,-7.1168,0;5.2041,-5.7498,0;3.839,-5.1139,0;4.7483,-.0171,0;6.9816,.8457,0;4.1124,-1.3822,0;4.475,-3.7488,0;10.4938,-7.2543,0;10.4939,-8.2558,0;9.5419,-6.9479,0;9.5421,-8.5677,0;.6901,-11.8145,0;-3.0938,-2.0986,0;9.5761,-1.6581,0;10.411,-11.0667,0;7.9376,-4.7538,0;9.3031,-5.1218,0;3.8257,-14.31,0;5.5592,-13.3125,0;4.2016,-7.4804,0;2.1084,-4.1114,0;5.7508,1.7135,0;8.3482,1.2097,0;2.3818,-.3797,0;5.6974,-10.3486,0;5.1962,-11.2139,0;6.1987,-9.4833,0;7.5696,-6.1193,0;4.6949,-12.0792,0;5.4775,-2.0182,0;6.7,-8.618,0;9.5444,-10.5677,0;6.7029,-6.618,0;4.7029,-6.6151,0;2.9737,-4.6126,0;5.2496,.8482,0;7.8469,.3444,0;3.2471,-.881,0;4.9762,-2.8835,0;8.4364,-5.6205,0;4.6924,-13.8113,0;0,2.0104,0;8.9512,-7.7553,0;8.0454,-11.4354,0;2.1914,-10.9506,0;-1.3618,-2.1011,0;8.6778,-10.0687,0;5.8347,-8.1168,0;8.7122,-.1568,0;6.2041,-5.7513,0;3.8376,-6.1139,0;6.1149,.3469,0;3.475,-3.7473,0;3.7483,-.0157,0;4.1109,-2.3822,0;4.1937,-12.9445,0;7.81,-8.5697,0;6.7025,-6.886,0;.6926,-10.0824,0;-2.23,-3.5999,0;7.844,-1.6556,0;9.5463,-12.2998,0;4.9708,-6.6155,0;4.7054,-4.8831,0;4.7058,-4.6151,0;5.2471,-.8839,0;6.9831,1.8457,0;4.9791,-.8835,0;4.9737,-4.6155,0;5.9787,-1.1529,0;1.6317,4.0997,0;11.6082,5.1133,0;12.3595,3.8091,0;-1.3001,.2469,0;10.1085,5.1127,0;11.6095,2.5022,0;8.603,4.2483,0;0,-.5,0;7.847,2.9471,0;2.4516,-7.9076,0;4.7016,-9.211,0;.3778,-4.6114,0;1.6812,-2.3613,0;4.6747,3.8395,0;3.3712,1.5894,0;1.6965,-9.209,0;3.9484,-10.5135,0;-.9246,-3.8582,0;.3799,-1.6062,0;3.3733,4.5946,0;2.0688,2.3426,0;10.1075,1.6398,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.9911,-7.3061,0;10.5968,-6.7651,0;10.5986,-8.7447,0;10.9911,-8.2031,0;9.745,-6.491,0;9.1093,-6.6973,0;9.7463,-9.0241,0;1.1228,-12.0651,0;.2575,-11.5638,0;.4395,-12.2471,0;-3.3445,-2.5313,0;-2.8432,-1.666,0;-3.5265,-1.848,0;9.3255,-2.0907,0;9.8267,-1.2254,0;10.0087,-1.9087,0;10.1615,-11.5,0;10.6605,-10.6334,0;10.8443,-11.3162,0;8.371,-4.5044,0;7.5042,-5.0032,0;7.6882,-4.3204,0;9.0537,-4.6884,0;9.5525,-5.5552,0;9.7365,-4.8724,0;4.075,-14.7434,0;3.3923,-14.5594,0;3.5763,-13.8766,0;5.3098,-12.8791,0;5.8085,-13.7459,0;5.9925,-13.0632,0;4.6343,-7.731,0;3.769,-7.2298,0;2.359,-3.6787,0;1.8578,-4.544,0;6.1835,1.4629,0;6.0015,2.1461,0;8.7808,.9591,0;7.9155,1.4604,0;2.6324,.053,0;2.1311,-.8123,0;6.1301,-10.5992,0;5.2648,-10.098,0;5.6288,-11.4645,0;4.7635,-10.9633,0;6.6314,-9.7339,0;5.7661,-9.2327,0;7.3202,-5.6859,0;7.819,-6.5527,0;5.1276,-12.3298,0;4.2623,-11.8286,0;5.9101,-2.2688,0;5.0448,-1.7675,0;7.1326,-8.8686,0;9.7939,-10.1344,0;6.9522,-7.0514,0;5.1355,-6.8657,0;2.7231,-5.0453,0;4.8169,1.0988,0;7.5963,-.0882,0;2.9964,-1.3136,0;5.4089,-3.1341,0;8.6857,-6.0539,0;4.9418,-14.2446,0;7.7949,-11.0027,0;7.7958,-11.8687,0;2.4407,-11.384,0;-1.3611,-1.6011,0;8.245,-10.3192,0;5.4013,-8.3661,0;9.1456,.0925,0;6.4547,-5.3186,0;3.4042,-6.3632,0;6.1142,-.1531,0;3.2256,-3.3139,0;3.499,.4177,0;3.6775,-2.6316,0;3.6937,-12.9438,0;6.4787,-1.1536,0;
DuplicatesDB11906_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11906_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11906_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11906_p0.sdf