CompChem-Database: details for selected entry

ChEBI190693 (104610)

FormulaC52H79N15O12
MW1106.29
InChIKeyFVHHQLNFRHVTSN-JORAZLAKNA-P
Entry_Date2023-11-01
Net_Charge2
Number_Atoms159
Number_Heavy_Atoms79
Number_Rings4
Number_Bonds162
Rotat_Bonds43
Unbranched_Chain5
Chiral_Centers8
ONatoms27
HB_Donor13
HB_Acceptor12
OpenEye_HB_Donors21
OpenEye_HB_Acceptors12
Lipinski_HB_Donors13
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-4.11
logP-0.0775
PSA458.05
MR296.752
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-255.88032
PM7_Total_Energy_ev-13782.3173
PM7_Electronic_Energy_ev-229875.3909
PM7_Dipole_Debye12.86586
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.598
PM7_LUMO_Energy_ev-5.049
PM7_COSMO_Area_square_ang834.86
PM7_COSMO_Volue_cubic_ang1337.72
PM7_Electron_Affinity_ev5.049
PM7_Ionization_Energy_ev12.598
PM7_Energy_Gap_ev7.549
PM7_Global_Hardness_ev3.7745
PM7_Global_Softness_ev0.26493575307987816
PM7_Chemical_Potential_ev-8.8235
PM7_Electronigativity_ev8.8235
PM7_Back_Donation_Energy_ev-0.943625
PM7_Electrophilicity_ev10.313174228374619
OPENEYE_Name2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-6-azaniumyl-hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetate
SMILESc1ccc(cc1)CC(C(=O)NCC(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C4CCCN4C(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
InChI1/C52H77N15O12/c53-24-8-7-17-36(63-49(77)39-18-10-26-66(39)50(78)33(54)16-9-25-59-52(57)58)51(79)67-27-11-19-40(67)48(76)62-35(21-23-42(56)69)45(73)61-34(20-22-41(55)68)46(74)65-38(29-32-14-5-2-6-15-32)47(75)64-37(44(72)60-30-43(70)71)28-31-12-3-1-4-13-31/h1-6,12-15,33-40H,7-11,16-30,53-54H2,(H2,55,68)(H2,56,69)(H,60,72)(H,61,73)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,70,71)(H4,57,58,59)/p+2/fC52H79N15O12/h53-54,59-65H,55-58H2/q+2
InChI_3D1S/C52H78N15O12/c53-24-8-7-17-36(63-49(77)39-18-10-26-66(39)50(78)33(54)16-9-25-59-52(57)58)51(79)67-27-11-19-40(67)48(76)62-35(21-23-42(56)69)45(73)61-34(20-22-41(55)68)46(74)65-38(29-32-14-5-2-6-15-32)47(75)64-37(44(72)60-30-43(70)71)28-31-12-3-1-4-13-31/h1-6,12-15,33-40,59H,7-11,16-30,53-54,57-58H2,(H2,55,68)(H2,56,69)(H,60,72)(H,61,73)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,70,71)/p+2/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,40,42,41,25,26,7,8,9,10,44,43,27,28,39,38,36,35,46,45,30,29,33,34,37,11,12,48,52,51,47,49,50,31,32,18,17,23,19,21,22,20,14,13,16,15,24,66,67,56,55,57,65,64,60,63,59,58,61,62,54,53,74,73,68,79,75,77,78,76,70,69,72,71/E:(3,4)(5,6)(12,13)(14,15)(57,58)(70,71)/F:m/E:m/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNN+N+N+O-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;;s25;s26;s26;s25;s13s27;s14s28;s11;s12;s17;s18;s23;s35;s36;;;s40;s40;s41;s41;s42;s15s43;s16s44;s19s33;s20s34;s21s38;s22s39;s15s29s32;s16s30s31;s17;s18;s24;s13s47;s14s51;s19s37;s20s49;s22s50;s21s52;s24s45;d24;s46;s48;s23;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s34;s34;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;s48;s49;s50;s51;s52;s55;s55;s56;s56;s57;s57;s58;s59;s60;s61;s62;s63;s64;s65;s65;s66;s66;s66;s67;s67;s67;/rC:3.8189,-9.5986,0;.8616,-7.7218,0;4.8189,-9.6052,0;3.3195,-8.7322,0;1.8616,-7.7283,0;.3622,-6.8553,0;5.3246,-8.7365,0;3.8253,-7.8635,0;2.3674,-6.8596,0;.868,-5.9866,0;4.8304,-7.8612,0;1.8732,-5.9844,0;2.1899,2.4664,0;4.1347,-.379,0;2.8224,1.0997,0;.4993,2.5426,0;8.2351,.24,0;7.4947,-2.0253,0;6.7173,-4.6205,0;4.4821,-5.4784,0;4.7637,-1.7473,0;5.121,-4.1147,0;8.7109,-6.3599,0;2.6272,6.51,0;;2.3158,-2.1916,0;1.0015,0,0;3.3173,-2.1942,0;2.0117,-1.239,0;-.3065,.9518,0;1.3133,.9518,0;3.6315,-1.2432,0;5.711,-6.3489,0;2.7537,-4.4721,0;7.3672,-.2568,0;6.6305,-1.5221,0;8.2141,-5.492,0;6.4994,-.7537,0;6.1274,-2.3863,0;5.4221,2.5969,0;.6298,4.7749,0;6.2887,3.096,0;4.5555,2.0979,0;.1312,3.9081,0;1.1285,5.6416,0;7.1552,3.5951,0;3.689,1.5988,0;-.3675,3.0413,0;6.2141,-5.4847,0;3.6179,-4.9752,0;5.6315,-1.2505,0;5.6242,-3.2505,0;2.8206,-.6503,0;.5008,1.5426,0;8.2387,1.24,0;7.4911,-3.0253,0;3.1259,7.3767,0;3.1899,2.4653,0;5.1347,-.3827,0;7.7173,-4.6242,0;5.3499,-4.9816,0;4.1211,-4.111,0;4.76,-2.7473,0;1.6272,6.5084,0;3.1285,5.6447,0;8.0218,4.0942,0;-1.2343,3.54,0;9.7109,-6.3635,0;1.6908,3.333,0;3.6379,.4888,0;1.9569,1.6006,0;1.3645,3.0439,0;9.0993,-.2632,0;8.3626,-1.5284,0;6.2205,-3.7527,0;4.4784,-6.4784,0;3.8995,-1.2442,0;5.6179,-4.9825,0;8.2078,-7.2241,0;3.5673,-10.0307,0;.61,-8.1539,0;5.0667,-10.0395,0;2.8195,-8.7311,0;2.1094,-8.1626,0;-.1378,-6.8542,0;5.8246,-8.7398,0;3.5756,-7.4303,0;2.8674,-6.8629,0;.6183,-5.5535,0;.0518,-.4973,0;-.4893,-.1031,0;2.3663,-2.689,0;1.8263,-2.2934,0;1.4904,-.1047,0;.9488,-.4972,0;3.8059,-2.3002,0;3.2633,-2.6913,0;1.5543,-1.4409,0;1.7622,-.8057,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.0874,-1.4485,0;6.143,-6.6005,0;5.2789,-6.0973,0;3.0053,-4.04,0;2.3216,-4.2205,0;7.1188,.1771,0;7.6156,-.6908,0;6.1984,-1.2705,0;6.8821,-1.09,0;7.7802,-5.7404,0;8.648,-5.2436,0;6.7478,-1.1876,0;6.251,-.3198,0;6.5595,-2.6379,0;5.6953,-2.1347,0;5.6716,2.1637,0;5.1726,3.0302,0;1.0632,4.5255,0;.1964,5.0242,0;6.0391,3.5293,0;6.5382,2.6627,0;4.8051,1.6646,0;4.306,2.5311,0;-.3022,4.1574,0;.5646,3.6587,0;1.5619,5.3923,0;.6951,5.891,0;6.9057,4.0284,0;7.4048,3.1618,0;3.9385,1.1655,0;-.6169,2.6079,0;6.6462,-5.7363,0;3.3663,-5.4073,0;5.8799,-1.6844,0;6.0563,-3.5021,0;7.8066,1.4916,0;8.6726,1.4884,0;7.0571,-3.2737,0;7.9232,-3.2768,0;3.6259,7.3775,0;2.8752,7.8094,0;3.4404,2.8981,0;5.3863,.0494,0;7.9689,-4.1921,0;5.3518,-4.4816,0;3.8726,-3.6771,0;4.3261,-2.9957,0;1.3765,6.9411,0;2.8792,5.2113,0;3.6285,5.6455,0;7.7722,4.5275,0;8.2713,3.6609,0;8.4551,4.3437,0;-.985,3.9733,0;-1.4836,3.1066,0;-1.6677,3.7893,0;
DuplicatesChEBI190693
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190693.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190693.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190693.sdf