CompChem-Database: details for selected entry

CHEMBL5199118_p0 (2542058)

FormulaC69H117N15O16
MW1412.77
InChIKeyAYYCKCGRMIBMQT-ROCUSPTINA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms217
Number_Heavy_Atoms100
Number_Rings2
Number_Bonds218
Rotat_Bonds60
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors19
OpenEye_HB_Acceptors17
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.54
logP5.6182
PSA493.07
MR378.614
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-861.41754
PM7_Total_Energy_ev-17581.82336
PM7_Electronic_Energy_ev-305048.84392
PM7_Dipole_Debye5.79898
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.18
PM7_LUMO_Energy_ev0.168
PM7_COSMO_Area_square_ang1223.22
PM7_COSMO_Volue_cubic_ang1847.18
PM7_Electron_Affinity_ev-0.168
PM7_Ionization_Energy_ev9.18
PM7_Energy_Gap_ev9.348
PM7_Global_Hardness_ev4.674
PM7_Global_Softness_ev0.2139495079161318
PM7_Chemical_Potential_ev-4.506
PM7_Electronigativity_ev4.506
PM7_Back_Donation_Energy_ev-1.1685
PM7_Electrophilicity_ev2.1720192554557123
OPENEYE_Name(4~{S})-5-[[(1~{S})-2-[[(1~{S})-5-amino-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-[[(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)CCCCN)C)CCC(=O)O)C(C)CC)CC(C)C)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(C)C)CCC(=O)O)C
InChI1/C69H117N15O16/c1-14-42(12)57(83-67(98)54-24-20-28-84(54)69(100)52(33-41(10)11)81-60(91)45(71)34-44-21-16-15-17-22-44)68(99)77-47(25-26-56(87)88)62(93)74-43(13)59(90)76-46(23-18-19-27-70)63(94)79-50(31-39(6)7)65(96)80-51(32-40(8)9)66(97)82-53(36-85)61(92)73-35-55(86)75-49(30-38(4)5)64(95)78-48(58(72)89)29-37(2)3/h15-17,21-22,37-43,45-54,57,85H,14,18-20,23-36,70-71H2,1-13H3,(H2,72,89)(H,73,92)(H,74,93)(H,75,86)(H,76,90)(H,77,99)(H,78,95)(H,79,94)(H,80,96)(H,81,91)(H,82,97)(H,83,98)(H,87,88)/f/h73-83,87H,72H2
InChI_3D1S/C69H117N15O16/c1-14-42(12)57(83-67(98)54-24-20-28-84(54)69(100)52(33-41(10)11)81-60(91)45(71)34-44-21-16-15-17-22-44)68(99)77-47(25-26-56(87)88)62(93)74-43(13)59(90)76-46(23-18-19-27-70)63(94)79-50(31-39(6)7)65(96)80-51(32-40(8)9)66(97)82-53(36-85)61(92)73-35-55(86)75-49(30-38(4)5)64(95)78-48(58(72)89)29-37(2)3/h15-17,21-22,37-43,45-54,57,85H,14,18-20,23-36,70-71H2,1-13H3,(H2,72,89)(H,73,92)(H,74,93)(H,75,86)(H,76,90)(H,77,99)(H,78,95)(H,79,94)(H,80,96)(H,81,91)(H,82,97)(H,83,98)(H,87,88)/t42-,43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1
AuxInfo1/1/N:25,29,30,31,32,35,36,33,34,27,28,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,51,23,47,48,50,49,46,38,39,52,65,66,68,67,64,69,57,6,56,59,58,54,60,62,61,53,55,24,9,20,63,10,13,12,11,14,15,16,18,17,7,19,8,72,73,71,75,80,77,82,81,78,83,84,76,79,74,70,100,87,98,99,88,91,90,89,92,93,94,96,95,85,97,86/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(87,88)/F:25,29,30,31,32,35,36,33,34,27,28,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,51,23,47,48,50,49,46,38,39,52,65,66,68,67,64,69,57,6,56,59,58,54,60,62,61,53,55,24,9,20,63,10,13,12,11,14,15,16,18,17,7,19,8,72,73,71,75,80,77,82,81,78,83,84,76,79,74,70,100,87,99,98,88,91,90,89,92,93,94,96,95,85,97,86/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)/rA:217cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;s6;s9;s20;s25;s40;;s43;s43;;;;;;s44;;s8s46;s10s47;s11s52;s12s38;s13s26;s14s42;s15s45;s16s48;s17s49;s18s50;s19;s27s28s46;s29s30s47;s31s32s48;s33s34s49;s35s36s50;s37s41s63;s8s23s24;s10;s51;s56;s7s63;s11s39;s12s53;s9s60;s16s54;s17s55;s14s57;s19s58;s13s59;s15s62;s18s61;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;s52;s1;s2;s3;s4;s5;s21;s21;s22;s22;s23;s23;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;s35;s36;s36;s36;s37;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;s51;s52;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s71;s71;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s99;s100;/rC:3.6286,9.0025,0;4.1324,8.1387,0;2.6285,9.0039,0;3.6312,7.2674,0;2.1273,8.1326,0;2.626,7.26,0;1.8142,1.8173,0;.4981,3.2926,0;-.9658,-9.5099,0;-4.6997,-11.238,0;.7684,-7.5117,0;1.13,4.6596,0;2.1748,-3.2812,0;2.8102,-1.9158,0;3.4059,-4.1485,0;-2.1988,-10.3746,0;1.4038,-6.1464,0;2.7705,-5.5139,0;2.4467,.4506,0;5.1785,.1797,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.1817,3.1819,0;.4438,-2.2793,0;-1.6036,5.6554,0;-2.969,5.2873,0;-2.7018,-13.2401,0;-3.7029,-14.239,0;-2.8294,-7.2758,0;-4.1951,-6.9084,0;3.7676,-8.247,0;3.4001,-9.6126,0;-.3269,-4.8766,0;-.6915,-3.5102,0;5.0464,1.9478,0;2.1274,6.3932,0;-.0992,-9.0108,0;4.313,.6807,0;3.6808,2.3153,0;3.8121,-.1848,0;4.9087,-1.552,0;5.7742,-2.0529,0;4.4078,-2.4175,0;-1.2355,4.2899,0;-3.7007,-12.239,0;-3.1969,-8.6415,0;2.402,-7.8795,0;1.0395,-4.512,0;6.6397,-2.5539,0;-.9626,-6.5099,0;-.3687,3.7913,0;-3.6997,-11.239,0;-.0971,-7.0108,0;1.6287,5.5264,0;1.3093,-2.7802,0;3.3112,-1.0503,0;3.9069,-3.283,0;-2.6978,-9.508,0;1.9029,-7.0129,0;1.905,-5.0129,0;3.3133,.9497,0;-2.1022,4.7886,0;-3.7018,-13.239,0;-3.696,-7.7749,0;2.9011,-8.746,0;.174,-4.0111,0;4.1799,1.4487,0;.5008,1.5426,0;-5.1988,-10.3714,0;7.5052,-3.0548,0;.7619,6.0251,0;2.8142,1.8162,0;.7673,-8.5117,0;.13,4.6581,0;-1.8313,-9.009,0;-2.6997,-11.2401,0;.4038,-6.1453,0;1.8102,-1.9148,0;2.4457,-.5494,0;3.0414,-2.7821,0;2.406,-4.1474,0;2.7695,-6.5139,0;1.3151,2.6838,0;1.3634,3.7939,0;-.9668,-10.5099,0;-5.2006,-12.1035,0;1.635,-7.0126,0;1.6313,3.7943,0;2.1738,-4.2812,0;3.3093,-2.7824,0;3.905,-5.0151,0;-1.1988,-10.3757,0;1.9047,-5.2809,0;3.6371,-5.0148,0;1.5812,.9515,0;5.1774,-.8203,0;6.0451,.6788,0;-1.8281,-6.009,0;3.8779,9.4359,0;4.6324,8.1402,0;2.3785,9.4369,0;3.8831,6.8355,0;1.6273,8.1333,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.615,3.4314,0;2.7484,2.9323,0;2.9322,3.6151,0;.6943,-1.8466,0;.1934,-2.7121,0;.0111,-2.0289,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;-2.7013,-12.7401,0;-2.7023,-13.7401,0;-2.2018,-13.2406,0;-3.2029,-14.2396,0;-4.2029,-14.2385,0;-3.7034,-14.739,0;-2.5799,-7.7091,0;-3.079,-6.8426,0;-2.3962,-7.0263,0;-3.7618,-6.6588,0;-4.6283,-7.1579,0;-4.4446,-6.4751,0;4.0172,-8.6803,0;3.5181,-7.8137,0;4.2009,-7.9974,0;2.9669,-9.8621,0;3.8334,-9.3631,0;3.6497,-10.0459,0;-.7596,-4.6261,0;.1059,-5.127,0;-.5773,-5.3093,0;-.9419,-3.9429,0;-.441,-3.0774,0;-1.1242,-3.2597,0;5.296,1.5145,0;4.7969,2.3811,0;5.4797,2.1974,0;2.5608,6.1438,0;1.694,6.6425,0;-.3488,-8.5775,0;.1503,-9.4441,0;3.8803,.9311,0;4.5635,1.1134,0;4.1141,2.5648,0;3.2475,2.0658,0;4.2448,-.4353,0;3.3793,.0656,0;4.476,-1.3016,0;5.1592,-1.1193,0;5.5237,-2.4857,0;6.0247,-1.6202,0;4.8405,-2.668,0;3.975,-2.1671,0;-.9861,4.7233,0;-1.4848,3.8566,0;-3.2007,-12.2396,0;-4.2007,-12.2385,0;-2.7636,-8.3919,0;-3.6302,-8.891,0;2.8353,-7.63,0;1.9687,-8.129,0;1.29,-4.0793,0;.7891,-4.9448,0;6.3892,-2.9866,0;6.8902,-2.1211,0;-.7121,-6.0771,0;-1.2131,-6.9426,0;-.618,3.3579,0;-3.6991,-10.739,0;-.3476,-7.4436,0;2.0621,5.277,0;1.0589,-3.213,0;3.7439,-1.3008,0;4.3396,-3.5335,0;-3.1311,-9.7576,0;1.4696,-7.2625,0;1.6546,-5.4457,0;3.5628,.5164,0;-2.3516,4.3552,0;-4.2018,-13.2385,0;-4.1293,-8.0245,0;2.4678,-8.99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DuplicatesCHEMBL5199118_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199118_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199118_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199118_p0.sdf