CompChem-Database: details for selected entry

CHEMBL5186727 (2528599)

FormulaC69H122N14O16
MW1403.81
InChIKeyFWFKVBSXOORXSV-RTRGXYJQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms221
Number_Heavy_Atoms99
Number_Rings1
Number_Bonds221
Rotat_Bonds61
Unbranched_Chain9
Chiral_Centers11
ONatoms30
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors18
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP2.24
logP7.1783
PSA481.04
MR379.435
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-904.46721
PM7_Total_Energy_ev-17463.88335
PM7_Electronic_Energy_ev-304290.11448
PM7_Dipole_Debye10.42963
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.161
PM7_LUMO_Energy_ev0.356
PM7_COSMO_Area_square_ang1258.59
PM7_COSMO_Volue_cubic_ang1825.18
PM7_Electron_Affinity_ev-0.356
PM7_Ionization_Energy_ev9.161
PM7_Energy_Gap_ev9.517
PM7_Global_Hardness_ev4.7585
PM7_Global_Softness_ev0.21015025743406535
PM7_Chemical_Potential_ev-4.4025
PM7_Electronigativity_ev4.4025
PM7_Back_Donation_Energy_ev-1.189625
PM7_Electrophilicity_ev2.036566801513082
OPENEYE_Name(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{R})-2-[[(~{E},2~{S},3~{R},4~{R})-2-[[(2~{S})-1-[(2~{R})-2-(decanoylamino)-2-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-methyl-oct-6-enoyl]amino]-2-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-~{N}-[2-[[2-[[(1~{S})-4-amino-1-[[(1~{S})-1-[[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-1,1-dimethyl-2-oxo-ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]pentanediamide
SMILESC(=CCC(C)C(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)CO)CC(C)C)CCC(=O)N)(C)C)(C)C)CCC(=O)N)CCC(=O)N)(C)CC)NC(=O)C1CCCN1C(=O)C(C)(CC)NC(=O)CCCCCCCCC)O)C
Canonical_SMILESCCCCCCCCCC(=O)N[C@@](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H]([C@@H](C/C=C/C)C)O)C(=O)N[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CO)CC(C)C)CCC(=O)N)(C)C)(C)C)CCC(=O)N)CCC(=O)N)(CC)C)(CC)C
InChI1/C69H122N14O16/c1-16-20-22-23-24-25-26-30-53(88)79-69(15,19-4)65(99)83-37-27-29-49(83)60(94)78-54(55(89)43(9)28-21-17-2)61(95)81-68(14,18-3)64(98)77-46(32-35-51(71)86)56(90)74-47(33-36-52(72)87)59(93)80-67(12,13)63(97)82-66(10,11)62(96)76-45(31-34-50(70)85)57(91)75-48(39-42(7)8)58(92)73-44(40-84)38-41(5)6/h17,21,41-49,54-55,84,89H,16,18-20,22-40H2,1-15H3,(H2,70,85)(H2,71,86)(H2,72,87)(H,73,92)(H,74,90)(H,75,91)(H,76,96)(H,77,98)(H,78,94)(H,79,88)(H,80,93)(H,81,95)(H,82,97)/f/h73-82H,70-72H2
InChI_3D1S/C69H122N14O16/c1-16-20-22-23-24-25-26-30-53(88)79-69(15,19-4)65(99)83-37-27-29-49(83)60(94)78-54(55(89)43(9)28-21-17-2)61(95)81-68(14,18-3)64(98)77-46(32-35-51(71)86)56(90)74-47(33-36-52(72)87)59(93)80-67(12,13)63(97)82-66(10,11)62(96)76-45(31-34-50(70)85)57(91)75-48(39-42(7)8)58(92)73-44(40-84)38-41(5)6/h17,21,41-49,54-55,84,89H,16,18-20,22-40H2,1-15H3,(H2,70,85)(H2,71,86)(H2,72,87)(H,73,92)(H,74,90)(H,75,91)(H,76,96)(H,77,98)(H,78,94)(H,79,88)(H,80,93)(H,81,95)(H,82,97)/b21-17+/t43-,44+,45+,46+,47+,48+,49+,54+,55-,68-,69-/m1/s1
AuxInfo1/1/N:22,21,24,23,27,28,25,26,29,31,32,34,35,33,30,41,1,43,42,48,2,50,52,51,49,47,17,36,18,40,44,45,46,37,38,39,19,54,53,55,62,61,63,64,56,57,59,58,20,5,6,7,8,60,65,10,9,11,12,3,13,14,16,15,4,67,69,68,66,71,72,73,79,76,75,77,78,74,80,82,81,83,70,98,86,87,88,89,99,91,90,92,93,84,94,95,97,96,85/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:221cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;;;;;;;;;s17;s17;s3s18;s1;;;;;;;;;;;;;;;s2;s5;s6;s7;s8;s22;s23;s24;s37;s38;s39;s40;s41;s47;s48;s49;s50s51;;;;s9s44;s10s45;s11s53;s12s46;s13;s25s26s53;s27s28s54;s29s36;s54s55;s60s63;s4s30s42;s14s31s32;s15s33s43;s16s34s35;s4s19s20;s5;s6;s7;s3s60;s9s58;s10s59;s14s56;s15s57;s11s64;s8s66;s13s68;s12s69;s16s67;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;s55;s65;s1;s2;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;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;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;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s71;s71;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s98;s99;/rC:6.7806,3.946,0;6.7795,2.946,0;1.8142,1.8173,0;.4981,3.2926,0;10.8282,-9.7545,0;6.5439,-.4557,0;2.3064,-5.5134,0;-2.1007,3.7886,0;13.1964,-7.6589,0;4.5402,-3.9177,0;14.0651,-5.1599,0;5.4038,-6.1506,0;2.4467,.4506,0;10.5989,-7.1562,0;4.1767,-1.5512,0;8.0014,-6.6534,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.9151,4.4469,0;-9.9018,8.2767,0;.6287,5.5249,0;2.3093,-2.7813,0;16.063,-7.162,0;17.0641,-6.163,0;12.2028,-1.6579,0;13.2039,-.6589,0;4.5473,2.8144,0;-.8673,2.9245,0;9.2325,-7.5207,0;10.2343,-5.7898,0;3.8121,-.1848,0;6.6349,-7.018,0;7.6368,-5.287,0;5.913,2.4469,0;11.3291,-8.889,0;6.0429,-1.3212,0;2.8073,-4.6479,0;-2.9675,4.2873,0;-9.035,7.778,0;.13,4.6581,0;2.8102,-1.9158,0;11.83,-8.0235,0;5.542,-2.1867,0;3.6728,-5.1488,0;-3.8343,4.786,0;-8.1682,7.2794,0;-4.7011,5.2847,0;-7.3014,6.7807,0;-5.5679,5.7833,0;-6.4347,6.282,0;15.0641,-6.1609,0;13.2018,-2.6589,0;14.2007,-3.66,0;12.331,-7.158,0;5.0411,-3.0522,0;14.0641,-6.1599,0;4.5383,-5.6497,0;3.3133,.9497,0;16.0641,-6.162,0;13.2028,-1.6589,0;5.0464,1.9478,0;13.2007,-3.6589,0;4.1799,1.4487,0;-.3687,3.7913,0;9.7334,-6.6552,0;3.3112,-1.0503,0;7.1359,-6.1525,0;.5008,1.5426,0;11.3273,-10.621,0;6.0448,.4109,0;1.3064,-5.5123,0;2.8142,1.8162,0;14.063,-7.1599,0;5.0392,-4.7842,0;11.4655,-6.6571,0;4.1756,-2.5512,0;13.1996,-4.6589,0;-1.2355,4.2899,0;2.4457,-.5494,0;6.2704,-5.6516,0;8.8679,-6.1543,0;1.3151,2.6838,0;1.3634,3.7939,0;9.8282,-9.7534,0;7.5439,-.4568,0;2.8055,-6.3799,0;-2.0992,2.7886,0;13.1954,-8.6589,0;3.5402,-3.9166,0;14.9317,-4.6608,0;5.4028,-7.1506,0;1.5812,.9515,0;10.5978,-8.1562,0;5.0432,-1.0522,0;8.0003,-7.6534,0;15.2007,-3.6611,0;3.6808,2.3153,0;7.2139,4.1955,0;7.2123,2.6955,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.1656,4.8797,0;5.6646,4.0142,0;5.4824,4.6974,0;-9.6525,8.7101,0;-10.1511,7.8433,0;-10.3352,8.526,0;.1953,5.7742,0;1.0621,5.2755,0;.878,5.9582,0;2.7421,-3.0318,0;1.8766,-2.5309,0;2.0589,-3.2141,0;15.563,-7.1614,0;16.563,-7.1625,0;16.0625,-7.662,0;17.0635,-6.663,0;17.0646,-5.663,0;17.5641,-6.1636,0;12.2034,-1.1579,0;12.2023,-2.1579,0;11.7028,-1.6573,0;13.7039,-.6595,0;12.7039,-.6584,0;13.2044,-.1589,0;4.1141,2.5648,0;4.9806,3.0639,0;4.2978,3.2477,0;-.4339,2.6751,0;-1.3007,3.1738,0;-1.1167,2.4911,0;9.6652,-7.7712,0;8.7997,-7.2703,0;8.982,-7.9535,0;9.8016,-5.5393,0;10.6671,-6.0402,0;10.4848,-5.357,0;4.2448,-.4353,0;3.3793,.0656,0;4.0626,.2479,0;7.0677,-7.2684,0;6.3845,-7.4507,0;6.2022,-6.7675,0;8.0695,-5.5374,0;7.204,-5.0365,0;7.8873,-4.8542,0;5.6634,2.8802,0;6.1625,2.0136,0;10.8964,-8.6385,0;11.7619,-9.1395,0;6.4757,-1.5716,0;5.6102,-1.0707,0;2.3746,-4.3974,0;3.0578,-4.2151,0;-3.2168,3.8539,0;-2.7182,4.7207,0;-9.2844,7.3446,0;-8.7857,8.2114,0;.5634,4.4087,0;-.3034,4.9074,0;3.243,-2.1663,0;2.3775,-1.6654,0;11.3973,-7.773,0;12.2628,-8.274,0;5.9748,-2.4371,0;5.1093,-1.9362,0;3.4224,-5.5815,0;3.9233,-4.716,0;-4.0836,4.3526,0;-3.585,5.2194,0;-8.4176,6.846,0;-7.9189,7.7128,0;-4.4517,5.718,0;-4.9504,4.8513,0;-7.5508,6.3473,0;-7.0521,7.2141,0;-5.3185,6.2167,0;-5.8172,5.3499,0;-6.684,5.8486,0;-6.1853,6.7154,0;15.0635,-6.6609,0;15.0646,-5.6609,0;13.7018,-2.6595,0;12.7018,-2.6584,0;14.2002,-4.16,0;14.2012,-3.16,0;12.5814,-6.7253,0;5.4738,-3.3026,0;13.5641,-6.1593,0;4.2879,-6.0825,0;3.5628,.5164,0;16.0646,-5.662,0;13.7028,-1.6595,0;5.296,1.5145,0;12.7007,-3.6584,0;4.4294,1.0155,0;11.8273,-10.6216,0;11.0768,-11.0538,0;5.5448,.4114,0;6.2952,.8436,0;1.0569,-5.079,0;1.056,-5.945,0;3.0647,2.249,0;14.4958,-7.4103,0;5.5392,-4.7848,0;11.466,-6.1571,0;3.7423,-2.8008,0;12.7664,-4.9085,0;-1.2362,4.7899,0;2.0124,-.7989,0;6.2709,-5.1516,0;8.8685,-5.6543,0;15.4512,-3.2283,0;3.1808,2.3158,0;
DuplicatesCHEMBL5186727
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186727.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186727.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186727.sdf