CompChem-Database: details for selected entry

DB06785_p0 (6106)

FormulaC80H113ClN18O13
MW1570.34
InChIKeyGJNXBNATEDXMAK-QQVKJSQENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms225
Number_Heavy_Atoms112
Number_Rings6
Number_Bonds230
Rotat_Bonds60
Unbranched_Chain5
Chiral_Centers10
ONatoms31
HB_Donor16
HB_Acceptor14
OpenEye_HB_Donors17
OpenEye_HB_Acceptors15
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP3.31
logP7.9926
PSA451.49
MR431.725
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-571.08715
PM7_Total_Energy_ev-18813.91698
PM7_Electronic_Energy_ev-396548.84949
PM7_Dipole_Debye10.13101
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.104
PM7_LUMO_Energy_ev-0.611
PM7_COSMO_Area_square_ang1073.87
PM7_COSMO_Volue_cubic_ang2077.21
PM7_Electron_Affinity_ev0.611
PM7_Ionization_Energy_ev8.104
PM7_Energy_Gap_ev7.493
PM7_Global_Hardness_ev3.7465
PM7_Global_Softness_ev0.2669157880688643
PM7_Chemical_Potential_ev-4.3575
PM7_Electronigativity_ev4.3575
PM7_Back_Donation_Energy_ev-0.936625
PM7_Electrophilicity_ev2.5340726344588282
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-hydroxyphenyl)propanoyl]amino]-6-[bis(ethylamino)methyleneamino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-6-[bis(ethylamino)methyleneamino]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)CCCCN=C(NCC)NCC)CC(C)C)CCCCN=C(NCC)NCC)Cc4ccc(cc4)O)CO)Cc5cccnc5)Cc6ccc(cc6)Cl)NC(=O)C
Canonical_SMILESCCNC(=NCCCC[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)CCCCN=C(NCC)NCC)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1)CO)Cc1ccc(cc1)O)NCC
InChI1/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/f/h84-87,90-98H,82H2
InChI_3D1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1
AuxInfo1/1/N:48,49,46,47,51,52,50,45,68,69,66,67,1,2,58,57,60,59,3,41,7,4,5,62,61,42,8,11,12,9,10,6,15,16,13,14,18,65,64,43,63,17,54,53,55,56,19,70,80,72,30,23,22,24,25,20,21,27,26,78,71,73,76,75,74,77,79,44,31,37,32,35,34,33,36,38,28,29,40,39,112,85,81,97,98,95,96,83,82,86,88,93,87,89,90,92,91,94,84,111,101,110,102,108,103,106,105,104,107,109,99,100/E:(1,2)(3,4)(5,6)(9,10)(11,12)(28,29)(30,31)(33,34)(35,36)(84,85)(86,87)/F:m/E:m/rA:225cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;d9;s10;d11;s12;;s3;;d4s6;d5s17s20;s9d10;s11d12;s8d17;s7d19;s13d14;s15d16;;;;;;;;;;;;;;;s41;s41;s28s42;s30;;;;;;;;s22;s23;s24;s25;;;s57;s58;s57;s58;;s59;s60;s46;s47;s48;s49;;s29s61;s31s50;s32s63;s33s54;s34s53;s35s55;s36s56;s37s62;s38s70;s51s52s63;d18s19;d39s64;d40s65;s29s43s44;s31;s28s72;s32s71;s30s76;s37s73;s35s74;s38s75;s33s77;s34s78;s36s79;s39s66;s39s67;s40s68;s40s69;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;s26;s70;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s41;s41;s42;s42;s43;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;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;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s85;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s110;s111;/rC:-5.4879,1.2885,0;-4.6161,1.7899,0;-.8675,.4975,0;-5.4868,.288,0;-3.7432,1.2907,0;-4.6224,-1.2174,0;;-3.7538,-1.7226,0;4.0557,-4.9683,0;5.557,-5.838,0;-.2841,-5.4776,0;1.2172,-6.3473,0;3.5518,-5.8381,0;5.0531,-6.7078,0;-.788,-6.3474,0;.7133,-7.2171,0;-2.8801,-.2125,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6219,-.2173,0;-3.7508,.2851,0;5.0557,-4.9727,0;.7159,-5.4819,0;-2.8826,-1.2201,0;.8675,.4975,0;4.048,-6.7123,0;-.2918,-7.2215,0;8.6658,-5.7918,0;7.1904,-4.4758,0;-2.0043,-3.4624,0;10.4002,-7.7898,0;5.8253,-3.8398,0;2.5956,-2.2371,0;3.8264,-3.1049,0;.3623,-3.0998,0;3.4634,-1.0063,0;5.1933,-2.4729,0;4.6942,-1.8741,0;4.6816,-10.5343,0;2.7021,3.5929,0;10.483,-3.9774,0;10.4831,-4.9789,0;9.5312,-3.671,0;9.5313,-5.2908,0;-2.5055,-4.3277,0;5.1779,-13.1331,0;6.6791,-12.2693,0;.2034,4.4626,0;4.7046,5.3221,0;9.0346,-8.1574,0;7.9268,-1.4768,0;9.2923,-1.8448,0;5.557,-4.1074,0;1.5931,-3.9677,0;-1.3683,-2.0973,0;1.7328,-.0038,0;5.6867,-7.0717,0;3.6971,.1274,0;5.1854,-7.937,0;3.1984,.9941,0;6.1879,-6.2064,0;4.1958,-.7394,0;7.5588,-2.8423,0;4.6841,-8.8023,0;2.6996,1.8609,0;4.6791,-12.2664,0;6.1804,-11.4025,0;1.2034,4.4611,0;4.2034,4.4568,0;5.6967,-.1435,0;6.6892,-5.3411,0;9.5336,-7.2908,0;6.6921,-3.3411,0;2.0943,-3.1024,0;4.6917,-3.6061,0;-.503,-2.5986,0;2.5981,-.505,0;4.6946,-1.6061,0;5.1954,-1.0088,0;8.4256,-2.3436,0;0,2.0104,0;4.1829,-9.6676,0;2.2009,2.7276,0;8.9404,-4.4783,0;11.2656,-7.2888,0;8.667,-6.7918,0;5.8239,-4.8398,0;-1.0043,-3.4639,0;6.1933,-2.4743,0;1.229,-2.6011,0;5.1929,-2.7408,0;2.0968,-1.3703,0;3.8278,-2.1049,0;4.3301,-.5075,0;4.1804,-11.3996,0;5.6816,-10.5358,0;2.2034,4.4597,0;3.7021,3.5915,0;7.7992,-5.2927,0;6.6917,-3.609,0;-2.503,-2.5957,0;10.4013,-8.7898,0;4.96,-3.3386,0;3.5956,-2.2385,0;2.9596,-3.6036,0;.3608,-4.0998,0;3.4619,-2.0063,0;4.6921,-3.3382,0;3.6942,-1.8726,0;3.5467,-7.5776,0;6.198,.7218,0;-.7931,-8.0868,0;-5.9208,1.5387,0;-4.6167,2.2899,0;-1.3001,.2469,0;-5.9203,.0389,0;-3.3098,1.5399,0;-5.0558,-1.4666,0;0,-.5,0;-3.7547,-2.2226,0;3.807,-4.5346,0;6.057,-5.838,0;-.5329,-5.0438,0;1.7172,-6.3473,0;3.0518,-5.8359,0;5.3038,-7.1404,0;-1.288,-6.3452,0;.9639,-7.6497,0;-2.4473,.038,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.9803,-4.0292,0;10.586,-3.4881,0;10.5878,-5.4678,0;10.9803,-4.9262,0;9.7342,-3.2141,0;9.0985,-3.4204,0;9.7355,-5.7472,0;-2.9382,-4.0771,0;-2.0729,-4.5784,0;-2.7562,-4.7604,0;5.6112,-12.8837,0;4.7445,-13.3825,0;5.4272,-13.5665,0;7.1125,-12.0199,0;6.2457,-12.5186,0;6.9285,-12.7026,0;.2041,4.9626,0;.2027,3.9626,0;-.2966,4.4633,0;5.1373,5.0714,0;4.272,5.5727,0;4.9553,5.7547,0;8.6013,-7.9079,0;9.4679,-8.4069,0;8.7851,-8.5907,0;7.4934,-1.7262,0;8.3602,-1.2275,0;7.6775,-1.0435,0;9.0429,-1.4115,0;9.5417,-2.2782,0;9.7257,-1.5955,0;5.8076,-3.6747,0;5.9896,-4.358,0;2.0257,-4.2183,0;1.1604,-3.717,0;-1.1177,-1.6647,0;-1.6189,-2.53,0;1.4822,-.4364,0;1.9834,.4289,0;6.1193,-7.3223,0;5.254,-6.821,0;4.1305,.3767,0;3.2637,-.122,0;5.618,-8.1876,0;4.7527,-7.6863,0;2.765,.7447,0;3.6317,1.2435,0;6.6206,-6.457,0;5.7553,-5.9557,0;4.6292,-.49,0;3.7625,-.9888,0;7.3094,-2.409,0;7.8082,-3.2757,0;4.2515,-8.5516,0;5.1168,-9.0529,0;2.2662,1.6115,0;3.133,2.1102,0;4.2457,-12.5157,0;5.1125,-12.017,0;5.747,-11.6519,0;6.6137,-11.1532,0;1.2041,4.9611,0;1.2027,3.9611,0;4.636,4.2061,0;3.7707,4.7074,0;6.1294,-.3941,0;5.2641,.1071,0;7.1218,-5.5917,0;9.7831,-6.8575,0;6.9414,-3.7745,0;2.527,-3.353,0;4.4411,-4.0388,0;-.2524,-2.1659,0;2.8487,-.0724,0;5.128,-1.3568,0;5.6281,-1.2594,0;8.6749,-2.777,0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DuplicatesDB06785_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06785_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06785_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06785_p0.sdf