CompChem-Database: details for selected entry

DB06699_p0 (6017)

FormulaC82H103ClN18O16
MW1632.28
InChIKeyMEUCPCLKGZSHTA-HRKMCZAUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms220
Number_Heavy_Atoms117
Number_Rings8
Number_Bonds227
Rotat_Bonds54
Unbranched_Chain5
Chiral_Centers11
ONatoms34
HB_Donor17
HB_Acceptor17
OpenEye_HB_Donors19
OpenEye_HB_Acceptors18
Lipinski_HB_Donors17
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP1.68
logP7.5658
PSA512.87
MR443.788
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-687.03757
PM7_Total_Energy_ev-19812.62346
PM7_Electronic_Energy_ev-402350.03656
PM7_Dipole_Debye11.67817
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.618
PM7_LUMO_Energy_ev-0.669
PM7_COSMO_Area_square_ang1151.53
PM7_COSMO_Volue_cubic_ang2022.16
PM7_Electron_Affinity_ev0.669
PM7_Ionization_Energy_ev8.618
PM7_Energy_Gap_ev7.949
PM7_Global_Hardness_ev3.9745
PM7_Global_Softness_ev0.2516039753428104
PM7_Chemical_Potential_ev-4.6435
PM7_Electronigativity_ev4.6435
PM7_Back_Donation_Energy_ev-0.993625
PM7_Electrophilicity_ev2.712554063404202
OPENEYE_Name(4~{S})-~{N}-[4-[(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-[[(1~{R})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-5-(isopropylamino)pentyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-1-[(4-ureidophenyl)methyl]ethyl]amino]-3-oxo-propyl]phenyl]-2,6-dioxo-hexahydropyrimidine-4-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)N)Cc5ccc(cc5)NC(=O)C6CC(=O)NC(=O)N6)CO)Cc7cccnc7)Cc8ccc(cc8)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)N)Cc1ccc(cc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI1/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/f/h88-100H,84-85H2
InChI_3D1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1
AuxInfo1/1/N:57,58,59,60,56,55,1,2,66,67,3,50,7,4,5,68,51,8,13,14,9,10,11,12,6,19,20,15,16,17,18,22,70,52,69,21,63,62,61,64,65,49,23,71,81,82,73,39,28,26,27,29,30,24,25,33,31,32,72,74,78,77,75,76,79,53,80,54,34,40,36,41,45,42,44,43,46,47,37,38,48,35,117,87,88,83,100,91,93,89,90,92,94,96,95,98,97,99,85,84,86,116,106,101,107,103,108,112,109,111,110,113,114,104,105,115,102/E:(1,2)(3,4)(19,20)(21,22)(23,24)(26,27)(28,29)(30,31)/F:m/E:m/rA:220cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;;;d9;s10;d11;s12;d13;s14;;s3;;d4s6;d5s21s24;s9d10;s11d12;s13d14;s8d21;s7d23;s15d16;s17d18;s19d20;;;;;;;;;;;;;;;;s34;;s50;s50;s36s49;s37s51;s39;;;;;;s26;s27;s28;s29;s30;;s66;s66;;s67;;s38s68;s40s56;s41s69;s42s62;s43s61;s44s63;s45s64;s46s65;s47s71;s57s58s69;s59s60;d22s23;s34s35;s35s53;s38s52s54;s40;s48;s31s36;s32s48;s37s73;s41s72;s39s78;s42s74;s43s75;s45s77;s47s76;s44s79;s46s80;s70s82;d34;d35;d36;d37;d38;d39;d40;d41;d42;d43;d44;d45;d46;d47;d48;s71;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s84;s85;s87;s87;s88;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s116;/rC:-.1576,-6.9729,0;.3442,-7.8445,0;-.8675,.4975,0;.3461,-6.1084,0;1.3497,-7.8515,0;1.85,-5.2413,0;;2.8548,-5.241,0;1.3822,6.0985,0;2.886,6.9638,0;7.48,1.711,0;8.3497,3.2123,0;7.4908,-3.4867,0;7.4933,-1.7517,0;.8808,6.9698,0;2.3846,7.8351,0;8.3498,1.2071,0;9.2195,2.7084,0;8.496,-3.4881,0;8.4985,-1.7531,0;2.8513,-6.9856,0;-.8675,1.5027,0;.8675,1.5027,0;1.3478,-6.1061,0;1.8485,-6.9783,0;2.3822,6.1,0;7.4843,2.711,0;6.9946,-2.6184,0;3.3555,-6.1132,0;.8675,.4975,0;1.3795,7.8425,0;9.2239,1.7033,0;9.005,-2.6214,0;-2.1043,11.5592,0;-2.7015,9.9304,0;-.1192,8.7107,0;8.2073,7.6873,0;6.8913,6.2118,0;6.6057,-5.9839,0;10.5729,8.056,0;6.2554,4.8467,0;4.8884,4.2147,0;4.2525,2.8496,0;3.2446,-2.613,0;5.1084,-4.1157,0;3.7483,-.0157,0;2.8855,2.2177,0;10.0878,.202,0;-1.1606,11.2132,0;6.393,9.5044,0;7.3945,9.5045,0;6.0865,8.5526,0;-.992,10.2275,0;7.7063,8.5527,0;7.6057,-5.9854,0;10.2053,9.4216,0;3.8924,6.9482,0;4.2604,8.3137,0;13.8166,4.2018,0;13.4486,2.8363,0;3.255,4.5831,0;6.619,3.2122,0;5.2446,-2.6159,0;5.1055,-6.1157,0;2.3818,-.3797,0;9.4872,4.7081,0;10.3525,4.2068,0;8.6219,5.2093,0;5.2579,6.5802,0;11.2178,3.7056,0;4.6161,1.2151,0;7.7566,5.7106,0;9.7063,8.555,0;5.7566,5.7135,0;5.7537,3.7135,0;3.7537,3.7164,0;4.2446,-2.6145,0;5.107,-5.1157,0;3.2471,-.881,0;3.7508,1.7164,0;4.7592,7.447,0;12.9499,3.7031,0;0,2.0104,0;-2.8794,10.9195,0;-1.7578,9.5844,0;6.8939,7.9618,0;10.5741,7.056,0;10.9531,-.2993,0;.8808,8.7092,0;10.0892,1.202,0;9.2073,7.6884,0;7.2554,4.8453,0;6.107,-5.1172,0;4.8899,5.2147,0;5.2525,2.8482,0;4.2431,-3.6145,0;2.887,3.2177,0;2.7458,-1.7463,0;3.2496,.8511,0;12.0831,3.2043,0;-2.2727,12.5449,0;-3.4672,9.2872,0;-.6205,7.8454,0;7.7083,6.8207,0;6.0246,5.7131,0;6.1044,-6.8492,0;11.4384,8.557,0;5.7541,3.9814,0;4.0217,3.716,0;3.7512,1.9843,0;2.7433,-3.4783,0;5.9752,-3.617,0;4.7483,-.0171,0;2.0188,1.7189,0;9.221,-.2967,0;5.4814,.7139,0;10.005,-2.6228,0;-.6576,-6.9716,0;.0925,-8.2764,0;-1.3001,.2469,0;.0965,-5.6752,0;1.5992,-8.2848,0;1.6004,-4.808,0;0,-.5,0;3.1053,-4.8082,0;1.1322,5.6655,0;3.386,6.9624,0;7.0462,1.4622,0;8.3497,3.7123,0;7.2395,-3.9189,0;7.2433,-1.3186,0;.3808,6.969,0;2.6365,8.267,0;8.3476,.7071,0;9.6521,2.959,0;8.7441,-3.9222,0;8.7479,-1.3197,0;3.0996,-7.4196,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6606,11.2111,0;-1.0722,11.7053,0;6.4448,10.0017,0;5.9037,9.6075,0;7.8834,9.6093,0;7.3418,10.0017,0;5.6296,8.7556,0;5.836,8.1199,0;-.5216,10.3969,0;8.1627,8.7569,0;7.6064,-5.4854,0;7.605,-6.4854,0;8.1057,-5.9861,0;10.6386,9.1721,0;9.772,9.6711,0;10.4548,9.8549,0;4.1418,6.5149,0;3.643,7.3816,0;3.459,6.6989,0;3.827,8.0644,0;4.6938,8.5631,0;4.011,8.7471,0;14.066,3.7684,0;13.5673,4.6352,0;14.25,4.4512,0;13.0153,2.5869,0;13.882,3.0857,0;13.698,2.4029,0;3.6884,4.8325,0;2.8216,4.3338,0;6.8697,3.6449,0;6.3684,2.7796,0;5.2453,-2.1159,0;5.2438,-3.1159,0;5.6055,-6.1164,0;5.1048,-6.6157,0;2.1311,-.8123,0;2.6324,.053,0;9.2366,4.2754,0;9.7379,5.1407,0;10.6032,4.6395,0;10.1019,3.7742,0;8.3713,4.7767,0;8.8726,5.642,0;4.8245,6.3309,0;5.6913,6.8296,0;11.4685,4.1382,0;10.9672,3.2729,0;4.8668,1.6478,0;4.3655,.7825,0;8.0073,6.1432,0;9.273,8.8045,0;6.19,5.9629,0;6.0044,4.1461,0;4.1871,3.9658,0;4.2453,-2.1145,0;4.607,-5.115,0;3.6797,-1.1316,0;4.0015,2.149,0;5.1925,7.6964,0;12.7005,4.1364,0;-3.3488,11.0916,0;-1.6715,9.0919,0;10.1413,6.8055,0;11.0074,6.8065,0;11.3865,-.0499,0;10.9524,-.7993,0;1.1314,9.1419,0;10.5226,1.4514,0;9.4578,7.2557,0;7.5048,4.4119,0;6.3576,-4.6845,0;4.4572,5.4654,0;5.5019,2.4148,0;3.8097,-3.8638,0;2.4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DuplicatesDB06699_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06699_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06699_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06699_p0.sdf