CompChem-Database: details for selected entry

CHEMBL5196934_p0 (2539782)

FormulaC68H115N15O16
MW1398.75
InChIKeyWZAFHVBOWRPDTM-PYXFQJGKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms214
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds215
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors19
OpenEye_HB_Acceptors17
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.05
logP5.2281
PSA493.07
MR373.807
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-844.88045
PM7_Total_Energy_ev-17431.78214
PM7_Electronic_Energy_ev-299339.18758
PM7_Dipole_Debye1.75335
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.199
PM7_LUMO_Energy_ev-0.002
PM7_COSMO_Area_square_ang1232.83
PM7_COSMO_Volue_cubic_ang1842.6
PM7_Electron_Affinity_ev0.002
PM7_Ionization_Energy_ev9.199
PM7_Energy_Gap_ev9.197
PM7_Global_Hardness_ev4.5985
PM7_Global_Softness_ev0.21746221593998044
PM7_Chemical_Potential_ev-4.6005
PM7_Electronigativity_ev4.6005
PM7_Back_Donation_Energy_ev-1.149625
PM7_Electrophilicity_ev2.301250434924432
OPENEYE_Name(4~{S})-5-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(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]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-4-[[(2~{S})-2-amino-3-phenyl-propanoyl]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)C(C)C)C(C)CC)CCC(=O)O)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](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CCC(=O)O)C
InChI1/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)46(25-26-54(86)87)76-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)75-45(23-18-19-27-69)61(92)78-49(31-38(6)7)63(94)79-50(32-39(8)9)64(95)80-51(35-84)60(91)72-34-53(85)74-48(30-37(4)5)62(93)77-47(57(71)88)29-36(2)3/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,89)(H,76,90)(H,77,93)(H,78,92)(H,79,94)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/f/h72-82,86H,71H2
InChI_3D1S/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)46(25-26-54(86)87)76-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)75-45(23-18-19-27-69)61(92)78-49(31-38(6)7)63(94)79-50(32-39(8)9)64(95)80-51(35-84)60(91)72-34-53(85)74-48(30-37(4)5)62(93)77-47(57(71)88)29-36(2)3/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,89)(H,76,90)(H,77,93)(H,78,92)(H,79,94)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/t41-,42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
AuxInfo1/1/N:25,27,28,29,30,33,34,31,32,35,36,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,50,23,46,47,49,48,38,39,51,63,64,66,65,67,68,56,6,55,57,52,53,58,60,59,54,24,9,20,62,61,10,13,12,11,14,15,17,16,7,19,18,8,71,72,70,74,79,76,80,75,77,81,82,78,83,73,69,99,86,97,98,87,90,89,88,91,92,94,93,84,96,95,85/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(86,87)/F:25,27,28,29,30,33,34,31,32,35,36,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,50,23,46,47,49,48,38,39,51,63,64,66,65,67,68,56,6,55,57,52,53,58,60,59,54,24,9,20,62,61,10,13,12,11,14,15,17,16,7,19,18,8,71,72,70,74,79,76,80,75,77,81,82,78,83,73,69,99,86,98,97,87,90,89,88,91,92,94,93,84,96,95,85/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)/rA:214cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;s6;s9;s20;s25;s40;;s43;s43;;;;;s44;;s8s42;s10s46;s11s51;s12s38;s13s26;s14s45;s15s47;s16s48;s17s49;s18;s19;s27s28s46;s29s30s47;s31s32s48;s33s34s49;s35s36s62;s37s41s61;s8s23s24;s10;s50;s55;s7s61;s11s39;s12s52;s9s58;s15s53;s16s54;s19s56;s13s57;s14s60;s17s59;s18s62;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;s51;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s98;s99;/rC:2.1273,9.8663,0;2.6311,9.0025,0;1.1272,9.8677,0;2.1298,8.1312,0;.626,8.9964,0;1.1247,8.1237,0;1.8142,1.8173,0;.4981,3.2926,0;15.2804,3.803,0;13.2841,7.2692,0;13.2786,2.073,0;-.3713,5.5233,0;7.5441,-.1888,0;9.9098,-.5573,0;15.7832,6.4005,0;11.9119,1.4405,0;11.2765,.0752,0;4.1806,2.1808,0;5.546,1.5454,0;-2.2328,2.5564,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4515,4.9136,0;7.9116,1.1768,0;15.2863,9.2671,0;14.2873,10.2681,0;17.5142,5.3987,0;17.8788,4.0322,0;15.3739,-.5632,0;14.0075,-.9277,0;8.9127,2.1758,0;9.2802,3.5414,0;5.4096,-.6865,0;4.0432,-1.0511,0;1.5842,3.6836,0;.626,7.2569,0;14.7795,2.9375,0;-1.7341,3.4232,0;2.9506,4.0481,0;-1.2355,4.2899,0;8.6757,-2.4221,0;9.1748,-3.2886,0;8.1767,-1.5555,0;14.2852,8.2681,0;16.1478,5.0341,0;13.6429,.4387,0;10.2783,1.8083,0;9.6739,-4.1552,0;12.2804,3.8062,0;-.3687,3.7913,0;14.2841,7.2681,0;12.7795,2.9396,0;.1274,6.3901,0;7.0451,.6778,0;9.0432,-1.0564,0;15.2823,5.535,0;12.7774,.9396,0;10.7774,.9417,0;3.3151,2.6817,0;5.0451,.6799,0;14.2863,9.2681,0;17.0133,4.5332,0;14.5084,-.0622,0;9.7792,2.6748,0;4.5441,-.1856,0;2.4496,3.1826,0;.5008,1.5426,0;12.7832,6.4037,0;10.173,-5.0217,0;-.7394,6.8888,0;2.8142,1.8162,0;14.2786,2.072,0;.13,4.6581,0;14.7814,4.6695,0;15.2841,7.2671,0;11.913,2.4405,0;6.546,1.5443,0;8.5441,-.1899,0;9.9108,.4427,0;12.2765,.0741,0;4.1796,1.1808,0;1.3151,2.6838,0;1.3634,3.7939,0;16.2804,3.8019,0;12.7851,8.1357,0;12.7777,1.2075,0;-1.3713,5.5218,0;7.0432,-1.0543,0;10.7753,-1.0583,0;16.7832,6.3994,0;11.0453,.9414,0;10.7756,-.7903,0;5.0472,2.6799,0;5.0469,2.4119,0;-1.7315,1.6911,0;-3.2328,2.5548,0;11.7814,4.6727,0;2.3766,10.2997,0;3.1311,9.0039,0;.8772,10.3006,0;2.3818,7.6993,0;.126,8.9971,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.0187,5.1641,0;3.702,5.3464,0;3.8842,4.6632,0;8.1612,.7436,0;7.6621,1.6101,0;8.3449,1.4264,0;15.2857,8.7671,0;15.2868,9.7671,0;15.7863,9.2665,0;14.7873,10.2676,0;13.7873,10.2687,0;14.2879,10.7681,0;17.0814,5.6491,0;17.7647,5.8314,0;17.9469,5.1482,0;18.1292,4.465,0;17.6283,3.5995,0;18.3115,3.7818,0;15.8066,-.8136,0;15.1234,-.9959,0;15.6243,-.1304,0;14.4402,-1.1782,0;13.5747,-.6773,0;13.757,-1.3605,0;9.1622,1.7425,0;8.6631,2.609,0;8.4794,1.9262,0;8.8469,3.2919,0;9.7134,3.7909,0;9.0306,3.9747,0;5.1592,-1.1193,0;5.6601,-.2538,0;5.8424,-.937,0;4.476,-1.3016,0;3.7928,-1.4839,0;3.6105,-.8006,0;1.8346,4.1163,0;1.3337,3.2508,0;1.1514,3.934,0;1.0594,7.0076,0;.1926,7.5062,0;14.3468,3.1879,0;15.2123,2.687,0;-1.3007,3.1738,0;-2.1675,3.6725,0;2.5178,4.2986,0;3.3833,3.7977,0;-1.6688,4.5393,0;-.9861,4.7233,0;9.109,-2.1725,0;8.2425,-2.6716,0;9.6081,-3.0391,0;8.7415,-3.5382,0;7.7434,-1.805,0;7.9271,-1.1222,0;14.7852,8.2676,0;13.7852,8.2687,0;16.3982,5.4668,0;15.8973,4.6013,0;13.3924,.0059,0;13.8933,.8714,0;9.845,1.5587,0;10.7116,2.0578,0;9.2406,-4.4047,0;10.1072,-3.9056,0;11.8472,3.5566,0;12.7137,4.0557,0;-.618,3.3579,0;14.2836,6.7681,0;13.2128,3.1891,0;.5608,6.1408,0;6.6118,.4282,0;9.2928,-1.4897,0;14.8495,5.7855,0;13.0279,1.3723,0;11.2107,1.1913,0;3.5656,3.1145,0;5.4778,.4294,0;13.7863,9.2687,0;16.7628,4.1004,0;14.7588,.3705,0;10.2125,2.9244,0;4.1114,.0648,0;2.1992,2.7499,0;12.2832,6.4042,0;13.0328,5.9704,0;10.673,-5.0223,0;9.9225,-5.4545,0;-1.1721,6.6381,0;-.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DuplicatesCHEMBL5196934_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196934_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196934_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196934_p0.sdf