CompChem-Database: details for selected entry

ChEBI48434_s0_p7 (13987)

FormulaC49H69N13O12
MW1032.16
InChIKeyNLPUTBDZNNXHCO-GMAOAAGMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms74
Number_Rings4
Number_Bonds148
Rotat_Bonds39
Unbranched_Chain4
Chiral_Centers8
ONatoms25
HB_Donor13
HB_Acceptor13
OpenEye_HB_Donors16
OpenEye_HB_Acceptors12
Lipinski_HB_Donors12
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP-4.27
logP1.4765
PSA410.13
MR273.66
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-469.89544
PM7_Total_Energy_ev-12916.09377
PM7_Electronic_Energy_ev-195601.78496
PM7_Dipole_Debye20.83672
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.271
PM7_LUMO_Energy_ev-0.579
PM7_COSMO_Area_square_ang809.95
PM7_COSMO_Volue_cubic_ang1221.46
PM7_Electron_Affinity_ev0.579
PM7_Ionization_Energy_ev8.271
PM7_Energy_Gap_ev7.692
PM7_Global_Hardness_ev3.846
PM7_Global_Softness_ev0.26001040041601664
PM7_Chemical_Potential_ev-4.425
PM7_Electronigativity_ev4.425
PM7_Back_Donation_Energy_ev-0.9615
PM7_Electrophilicity_ev2.5455830733229328
OPENEYE_Name(3~{S})-4-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-[(2~{R})-2-[[(1~{S})-1-carboxylato-2-phenyl-ethyl]carbamoyl]pyrrolidin-1-yl]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]butyl]amino]-3-azaniumyl-4-oxo-butanoate
SMILESc1ccc(cc1)CC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(Cc3c[nH]cn3)NC(=O)C(C(C)C)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(=O)[O-])[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)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CC(=O)O)[NH3+]
InChI1/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/f/h50,53-54,56-61H,51-52H2
InChI_3D1S/C49H70N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,54,63H,8-9,12-13,18-23,50-52H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)/p+1/t32-,33-,34-,35-,36-,37+,39-,40-/m0/s1
AuxInfo1/1/N:32,33,30,31,1,2,3,38,26,4,5,39,27,6,7,8,9,40,28,34,35,36,37,15,13,49,48,10,11,14,12,44,45,43,41,47,29,23,46,42,20,21,19,16,22,18,17,24,25,55,51,54,50,62,53,60,59,57,56,61,58,52,72,70,73,67,68,66,63,69,65,64,71,74/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)(51,52)(64,65)(73,74)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+NNNNNNNOOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;d14;;;;;;;;;;;;s26;s26;s16s27;;;;;s11;s10;s14;s23;;s38;s38;s17s36;s18;s19s34;s20s37;s21s39;s22;s24s35;s30s31s42;s32s33s46;s13s15;d25;s17s28s29;d13s14;s25;s44;s16s47;s18s41;s19s42;s22s43;s20s45;s21s46;s25s40;d16;d17;d18;d19;d20;d21;d22;d23;d24;s12;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s51;s54;s54;s55;s55;s56;s57;s58;s59;s60;s61;s62;s72;s50;s51;s55;s15;/rC:4.5489,-6.4062,0;3.6349,-6.8121,0;4.6602,-5.4124,0;2.824,-6.218,0;3.8493,-4.8184,0;-2.0868,.3022,0;-3.489,1.3239,0;-1.4948,1.1146,0;-2.8971,2.1363,0;2.9271,-5.2182,0;-3.0809,.4109,0;-1.897,2.0358,0;1.3131,.9519,0;;-.3065,.9519,0;-.4082,-3.8485,0;-2.2082,-3.0309,0;-3.3417,-2.0393,0;-4.8474,-2.0138,0;-9.1446,-3.6663,0;-8.3724,-1.1357,0;-5.9809,-1.0222,0;-8.117,-5.6522,0;1.9046,-3.2296,0;-13.1083,.0059,0;-1.3332,-6.2439,0;-.4172,-5.8392,0;-1.9982,-5.4972,0;-.5166,-4.8426,0;-4.5478,-3.9222,0;-3.6592,-5.0225,0;-7.0085,.9638,0;-8.4056,.7444,0;-3.6697,-.3973,0;2.1204,-4.6272,0;-1.0305,-1.4144,0;-8.9252,-5.0634,0;-10.5777,-.7662,0;-9.7695,-1.3551,0;-11.3859,-.1774,0;-1.6194,-2.2226,0;-3.4475,-3.0337,0;-4.2586,-1.2055,0;-9.7334,-4.4745,0;-8.9612,-1.944,0;-6.7891,-.4333,0;1.3137,-4.0363,0;-3.5534,-4.0281,0;-7.5974,.1555,0;.5007,1.5426,0;-13.2141,-.9884,0;-1.4986,-4.6305,0;1.0014,0,0;-13.9165,.5948,0;-10.5417,-3.8857,0;.507,-3.4453,0;-2.4276,-1.6338,0;-4.4419,-2.9278,0;-5.0668,-.6167,0;-9.5501,-2.7522,0;-7.378,-1.2416,0;-12.1942,.4115,0;-1.2149,-3.2575,0;-3.2026,-2.925,0;-4.1499,-1.4505,0;-5.8418,-1.9079,0;-8.1502,-3.7721,0;-8.7779,-.2216,0;-6.0867,-2.0166,0;-8.2228,-6.6466,0;2.8987,-3.338,0;-1.3082,2.8441,0;-7.2029,-5.2467,0;1.5015,-2.3144,0;4.9522,-6.7017,0;3.5814,-7.3092,0;5.1181,-5.2115,0;2.367,-6.421,0;3.905,-4.3215,0;-1.8847,-.1551,0;-3.9863,1.3761,0;-.9978,1.0603,0;-3.1012,2.5928,0;1.7888,1.1058,0;-1.0848,-6.6779,0;-1.7391,-6.536,0;.0724,-5.7374,0;-.2644,-6.3153,0;-2.3341,-5.8676,0;-2.4023,-5.2027,0;-.0166,-4.8449,0;-4.4948,-3.425,0;-4.6007,-4.4194,0;-5.045,-3.8693,0;-4.1564,-4.9695,0;-3.162,-5.0754,0;-3.7121,-5.5197,0;-7.4126,1.2582,0;-6.6044,.6693,0;-6.7141,1.3679,0;-8.1112,1.1485,0;-8.7,.3403,0;-8.8097,1.0388,0;-3.2656,-.6917,0;-4.0738,-.1029,0;1.8249,-5.0306,0;2.4159,-4.2239,0;-.6264,-1.7088,0;-1.4346,-1.12,0;-9.2196,-5.4675,0;-8.6308,-4.6593,0;-10.8721,-1.1704,0;-10.2833,-.3621,0;-10.0639,-1.7592,0;-9.475,-.951,0;-11.6804,-.5815,0;-11.0915,.2267,0;-1.2152,-2.5171,0;-2.9503,-3.0866,0;-3.8545,-1.5,0;-10.0279,-4.8786,0;-8.5571,-2.2384,0;-6.4947,-.0292,0;1.0182,-4.4396,0;-3.0562,-4.081,0;-7.8918,-.2486,0;-12.81,-1.2829,0;-14.3735,.392,0;-13.8636,1.092,0;-10.8361,-4.2898,0;-10.2472,-3.4815,0;.5612,-2.9483,0;-2.3747,-1.1366,0;-4.7363,-3.332,0;-5.0139,-.1195,0;-10.0473,-2.6993,0;-7.1752,-1.6986,0;-12.1413,.9087,0;-.811,2.7911,0;.4999,2.0426,0;-13.6712,-1.1912,0;-10.9458,-3.5912,0;-.7821,1.1062,0;
DuplicatesChEBI48434_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48434_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48434_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48434_s0_p7.sdf