CompChem-Database: details for selected entry

CHEMBL5190032_s0_p7 (2532200)

FormulaC76H98N20O9
MW1435.74
InChIKeyMPZAPWIPIGEYCW-STCPFXCZNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms204
Number_Heavy_Atoms105
Number_Rings8
Number_Bonds211
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers8
ONatoms29
HB_Donor17
HB_Acceptor9
OpenEye_HB_Donors30
OpenEye_HB_Acceptors9
Lipinski_HB_Donors20
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP1.34
logP10.0686
PSA524.92
MR410.137
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol476.92729
PM7_Total_Energy_ev-17009.59461
PM7_Electronic_Energy_ev-329631.69504
PM7_Dipole_Debye84.9891
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.525
PM7_LUMO_Energy_ev-8.454
PM7_COSMO_Area_square_ang1103.08
PM7_COSMO_Volue_cubic_ang1809.2
PM7_Electron_Affinity_ev8.454
PM7_Ionization_Energy_ev13.525
PM7_Energy_Gap_ev5.071
PM7_Global_Hardness_ev2.5355
PM7_Global_Softness_ev0.39439952672056794
PM7_Chemical_Potential_ev-10.9895
PM7_Electronigativity_ev10.9895
PM7_Back_Donation_Energy_ev-0.633875
PM7_Electrophilicity_ev23.815639962532046
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoate
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccc8ccccc8c7)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C76H94N20O9/c77-57(21-9-33-86-73(78)79)65(97)90-58(22-10-34-87-74(80)81)66(98)91-59(23-11-35-88-75(82)83)67(99)92-60(24-12-36-89-76(84)85)68(100)93-61(41-45-25-29-49-13-1-5-17-53(49)37-45)69(101)94-62(42-46-26-30-50-14-2-6-18-54(50)38-46)70(102)95-63(43-47-27-31-51-15-3-7-19-55(51)39-47)71(103)96-64(72(104)105)44-48-28-32-52-16-4-8-20-56(52)40-48/h1-8,13-20,25-32,37-40,57-64H,9-12,21-24,33-36,41-44,77H2,(H,90,97)(H,91,98)(H,92,99)(H,93,100)(H,94,101)(H,95,102)(H,96,103)(H,104,105)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/p+4/fC76H98N20O9/h77,86-96H,78-85H2/q+4
InChI_3D1S/C76H98N20O9/c77-57(21-9-33-86-73(78)79)65(97)90-58(22-10-34-87-74(80)81)66(98)91-59(23-11-35-88-75(82)83)67(99)92-60(24-12-36-89-76(84)85)68(100)93-61(41-45-25-29-49-13-1-5-17-53(49)37-45)69(101)94-62(42-46-26-30-50-14-2-6-18-54(50)38-46)70(102)95-63(43-47-27-31-51-15-3-7-19-55(51)39-47)71(103)96-64(72(104)105)44-48-28-32-52-16-4-8-20-56(52)40-48/h1-8,13-20,25-32,37-40,57-64,86-89H,9-12,21-24,33-36,41-44,77-85H2,(H,90,97)(H,91,98)(H,92,99)(H,93,100)(H,94,101)(H,95,102)(H,96,103)(H,104,105)/p+1/t57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,57,60,59,58,9,10,11,12,13,14,15,16,61,64,63,62,21,22,23,24,17,18,19,20,65,68,67,66,25,26,27,28,53,54,55,56,37,38,39,40,29,30,31,32,33,34,35,36,71,74,73,72,69,70,75,76,43,46,45,44,41,42,47,48,49,52,51,50,85,77,81,80,84,79,83,78,82,93,96,95,94,88,90,89,87,86,91,92,99,102,101,100,97,98,103,104,105/E:(78,79)(80,81)(82,83)(84,85)(104,105)/F:m/E:m/rA:203cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNN+NNNNNNNNNNNOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;s5;s6;s7;s8;;;;;d17;d18;d19;d20;;;;;d9s17;d10s18;d11s19;d12s20;d13s25s29;d14s26s30;d15s27s31;d16s28s32;s21d25;s22d26;s23d27;s24d28;;;;;;;;;;;;;s37;s38;s39;s40;;;;;s57;s58;s59;s60;s57;s58;s59;s60;s41s53;s42s54;s43s61;s44s62;s45s63;s46s64;s47s55;s48s56;d49;d50;d51;d52;s49;s50;s51;s52;s71;s41s70;s44s69;s43s74;s45s72;s46s73;s42s75;s47s76;s49s65;s50s66;s51s67;s52s68;d41;d42;d43;d44;d45;d46;d47;d48;s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;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;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s81;s82;s82;s83;s83;s84;s84;s85;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s77;s78;s79;s80;s85;/rC:;13.1997,.1457,0;1.598,-4.2295,0;10.4536,-7.0788,0;0,1.0057,0;12.6968,-.7253,0;2.4693,-4.7319,0;10.956,-6.2076,0;.8679,-.4978,0;12.697,1.0108,0;1.6003,-3.229,0;9.4531,-7.0765,0;.8679,1.5135,0;11.6913,-.7311,0;3.3427,-4.2337,0;10.4578,-5.3341,0;2.6038,-.4989,0;11.1942,1.8797,0;2.4665,-1.7247,0;7.9488,-6.2103,0;3.4748,.0022,0;10.1893,1.8812,0;3.3357,-1.2204,0;7.4445,-5.3411,0;2.6012,1.5124,0;10.1908,.1365,0;4.2076,-2.7316,0;8.9557,-4.4692,0;1.7371,0,0;11.6953,1.0142,0;2.4658,-2.7247,0;8.9488,-6.2111,0;1.7358,1.0057,0;11.1936,.1426,0;3.3363,-3.2282,0;9.4523,-5.3405,0;3.4735,1.0079,0;9.6876,1.0096,0;4.2063,-1.724,0;7.9481,-4.4705,0;6.0712,2.5086,0;5.9376,1.0086,0;4.6056,7.9723,0;5.2048,3.7404,0;5.3384,5.2405,0;4.472,6.4723,0;6.4383,-1.5894,0;8.8044,-1.9548,0;.1056,8.1051,0;10.7046,4.6079,0;.1428,3.2391,0;9.9718,7.3398,0;4.3394,1.5081,0;7.9376,1.0091,0;5.0722,-1.2237,0;7.0726,-2.9552,0;2.6053,8.9718,0;8.2048,3.7412,0;2.7407,3.7398,0;7.472,6.4731,0;3.6053,8.972,0;7.2048,3.741,0;3.6066,4.24,0;6.472,6.4728,0;1.6053,8.9715,0;9.2048,3.7415,0;1.8748,3.2395,0;8.472,6.4733,0;5.2053,2.0084,0;6.9376,1.0088,0;4.6053,8.9723,0;6.2048,3.7407,0;4.4725,4.7402,0;5.472,6.4725,0;5.9381,-.7235,0;7.9385,-2.455,0;.6058,7.2392,0;10.2043,5.4738,0;.1425,4.2391,0;9.4716,8.2057,0;-.8944,8.1048,0;11.7046,4.6082,0;-.7231,2.7388,0;10.9718,7.34,0;4.6051,9.9723,0;6.9373,2.0088,0;4.705,2.8743,0;5.4718,7.4725,0;6.2045,4.7407,0;3.9723,5.6061,0;5.4378,.1424,0;7.4383,-1.5891,0;.6053,8.9712,0;10.2048,3.7418,0;1.0089,2.7393,0;9.472,6.4736,0;6.0709,3.5086,0;5.4374,1.8745,0;3.7397,7.4721,0;4.7046,4.6063,0;5.3381,6.2405,0;3.9718,7.3382,0;5.9385,-2.4555,0;8.8042,-.9548,0;9.6706,-2.4545,0;-.4327,-.2506,0;13.6997,.1464,0;1.1648,-4.4792,0;10.7033,-7.512,0;-.4337,1.2544,0;12.9481,-1.1576,0;2.4681,-5.2319,0;11.456,-6.2088,0;.8677,-.9978,0;12.9471,1.4437,0;1.1671,-2.9794,0;9.2035,-7.5097,0;.8679,2.0135,0;11.4413,-1.1641,0;3.7759,-4.4835,0;10.7076,-4.901,0;2.6037,-.9989,0;11.4442,2.3126,0;2.0333,-1.475,0;7.6991,-6.6435,0;3.9078,-.2479,0;9.9394,2.3142,0;3.3354,-.7204,0;6.9445,-5.3415,0;2.5999,2.0124,0;9.9419,-.2972,0;4.6401,-2.9826,0;9.2067,-4.0368,0;4.0893,1.9411,0;4.5895,1.0752,0;7.9377,.5091,0;7.9375,1.5091,0;5.3223,-1.6567,0;4.8221,-.7908,0;6.8225,-2.5223,0;6.6397,-3.2053,0;2.6055,8.4718,0;2.6052,9.4718,0;8.2049,3.2412,0;8.2047,4.2412,0;2.4906,4.1727,0;2.9908,3.3068,0;7.4719,6.9731,0;7.4722,5.9731,0;3.6052,9.472,0;3.6055,8.472,0;7.2049,3.241,0;7.2047,4.241,0;3.8567,3.807,0;3.3565,4.6729,0;6.4722,5.9728,0;6.4719,6.9728,0;1.6055,8.4715,0;1.6052,9.4715,0;9.2047,4.2415,0;9.2049,3.2415,0;1.6247,3.6725,0;2.1249,2.8066,0;8.4719,6.9733,0;8.4722,5.9733,0;5.4554,1.5754,0;6.9377,.5088,0;5.1053,8.9724,0;6.2049,3.2407,0;4.7226,4.3073,0;5.4722,5.9725,0;6.371,-.4734,0;8.1887,-2.8879,0;.3559,6.8061,0;9.7043,5.4737,0;.5754,4.4892,0;8.9716,8.2055,0;-1.1443,7.6717,0;-1.1446,8.5377,0;11.9545,5.0413,0;11.9547,4.1753,0;-.723,2.2388,0;-1.1562,2.9887,0;11.2217,7.7731,0;11.2219,6.9071,0;4.1051,9.9722,0;5.1051,9.9724,0;7.3703,2.259,0;4.205,2.8741,0;5.9047,7.7227,0;6.6375,4.9908,0;3.4723,5.606,0;4.9378,.1423,0;7.6882,-1.156,0;.3552,9.4042,0;10.4549,3.3088,0;1.0091,2.2393,0;9.7221,6.0407,0;1.1058,7.2393,0;10.4542,5.9069,0;-.2906,4.4889,0;9.7214,8.6387,0;4.6049,10.4723,0;
DuplicatesCHEMBL5190032_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190032_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190032_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190032_s0_p7.sdf