CompChem-Database: details for selected entry

ChEBI189550_p0 (103756)

FormulaC41H60N10O20
MW1012.98
InChIKeyXZWYTXMRWQJBGX-KCZGCWHSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms71
Number_Rings1
Number_Bonds131
Rotat_Bonds49
Unbranched_Chain5
Chiral_Centers8
ONatoms30
HB_Donor17
HB_Acceptor20
OpenEye_HB_Donors20
OpenEye_HB_Acceptors16
Lipinski_HB_Donors17
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP-10.72
logP-0.7911
PSA525.79
MR236.634
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-891.25724
PM7_Total_Energy_ev-13619.57555
PM7_Electronic_Energy_ev-166680.27338
PM7_Dipole_Debye4.97013
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.272
PM7_LUMO_Energy_ev-0.135
PM7_COSMO_Area_square_ang923.5
PM7_COSMO_Volue_cubic_ang1174.03
PM7_Electron_Affinity_ev0.135
PM7_Ionization_Energy_ev9.272
PM7_Energy_Gap_ev9.137
PM7_Global_Hardness_ev4.5685
PM7_Global_Softness_ev0.2188902265513845
PM7_Chemical_Potential_ev-4.7035
PM7_Electronigativity_ev4.7035
PM7_Back_Donation_Energy_ev-1.142125
PM7_Electrophilicity_ev2.4212446371894494
OPENEYE_Name(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-carboxy-propanoyl]amino]hexanoic acid
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CCCCN)NC(=O)C(CC(=O)O)N)O
Canonical_SMILESNCCCC[C@@H](C(=O)N[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)CCCCN)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccc(cc1)O
InChI1/C41H60N10O20/c42-11-3-1-5-22(45-36(65)24(13-19-7-9-20(52)10-8-19)47-34(63)21(44)14-29(53)54)35(64)48-26(16-31(57)58)38(67)50-28(18-33(61)62)40(69)51-27(17-32(59)60)39(68)49-25(15-30(55)56)37(66)46-23(41(70)71)6-2-4-12-43/h7-10,21-28,52H,1-6,11-18,42-44H2,(H,45,65)(H,46,66)(H,47,63)(H,48,64)(H,49,68)(H,50,67)(H,51,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,70,71)/f/h45-51,53,55,57,59,61,70H
InChI_3D1S/C41H60N10O20/c42-11-3-1-5-22(45-36(65)24(13-19-7-9-20(52)10-8-19)47-34(63)21(44)14-29(53)54)35(64)48-26(16-31(57)58)38(67)50-28(18-33(61)62)40(69)51-27(17-32(59)60)39(68)49-25(15-30(55)56)37(66)46-23(41(70)71)6-2-4-12-43/h7-10,21-28,52H,1-6,11-18,42-44H2,(H,45,65)(H,46,66)(H,47,63)(H,48,64)(H,49,68)(H,50,67)(H,51,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,70,71)/t21-,22-,23-,24-,25-,26-,27-,28-/m0/s1
AuxInfo1/1/N:26,27,28,29,30,31,1,2,3,4,32,33,20,21,25,22,24,23,5,6,35,39,41,34,40,36,38,37,14,18,15,17,16,8,12,7,13,9,11,10,19,42,43,44,49,51,45,48,50,46,47,65,59,66,63,70,60,67,62,69,61,68,53,57,52,58,54,56,55,64,71/E:(7,8)(9,10)(53,54)(55,56)(57,58)(59,60)(61,62)(70,71)/F:26,27,28,29,30,31,1,2,3,4,32,33,20,21,25,22,24,23,5,6,35,39,41,34,40,36,38,37,14,18,15,17,16,8,12,7,13,9,11,10,19,42,43,44,49,51,45,48,50,46,47,65,66,59,70,63,67,60,69,62,68,61,53,57,52,58,54,56,55,71,64/E:(7,8)(9,10)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;s5;s14;s15;s16;s17;s18;;;s26;s27;s26;s27;s28;s29;s7s20;s8s21;s9s22;s10s23;s11s24;s12s30;s13s25;s19s31;s32;s33;s35;s8s34;s9s37;s10s38;s12s36;s7s39;s11s40;s13s41;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;s6;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;s65;s66;s67;s68;s69;s70;s71;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;.866,-3.5,0;-6,-2,0;-8.5,-2.866,0;-10,-4.732,0;-3.5,-2.866,0;-11.866,-6.232,0;.866,-6.5,0;-5,0,0;-7.5,-.866,0;-11,-2.732,0;-9.866,-7.232,0;-13.366,-8.0981,0;0,-1,0;.866,-5.5,0;-5,-1,0;-7.5,-1.866,0;-11,-3.732,0;-10.866,-7.232,0;-2.5,-4.866,0;-15.366,-7.0981,0;-2.5,-5.866,0;-16.366,-7.0981,0;-2.5,-3.866,0;-14.366,-7.0981,0;-2.5,-6.866,0;-17.366,-7.0981,0;0,-2,0;.866,-4.5,0;-5,-2,0;-7.5,-2.866,0;-10,-3.732,0;-2.5,-2.866,0;-10.866,-6.232,0;-13.366,-7.0981,0;-2.5,-7.866,0;-18.366,-7.0981,0;1.866,-4.5,0;0,-3,0;-6.5,-2.866,0;-9,-3.732,0;-4,-2,0;-1.5,-2.866,0;-10.866,-5.232,0;-12.366,-7.0981,0;-1.5,-1.134,0;1.7321,-3,0;-6.5,-1.134,0;-9,-2,0;-9.134,-5.2321,0;-4,-3.7321,0;-12.366,-5.366,0;0,-7,0;-5.866,.5,0;-6.634,-.366,0;-11.866,-2.232,0;-9.366,-8.0981,0;-14.2321,-8.5981,0;0,3.0104,0;1.7321,-7,0;-4.134,.5,0;-8.366,-.366,0;-10.134,-2.232,0;-9.366,-6.366,0;-12.5,-8.5981,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.366,-5.5,0;1.366,-5.5,0;-4.5,-1,0;-5.5,-1,0;-7,-1.866,0;-8,-1.866,0;-11,-4.232,0;-11.5,-3.732,0;-11.366,-7.232,0;-10.866,-7.732,0;-3,-4.866,0;-2,-4.866,0;-15.366,-6.5981,0;-15.366,-7.5981,0;-2,-5.866,0;-3,-5.866,0;-16.366,-7.5981,0;-16.366,-6.5981,0;-3,-3.866,0;-2,-3.866,0;-14.366,-6.5981,0;-14.366,-7.5981,0;-2,-6.866,0;-3,-6.866,0;-17.366,-7.5981,0;-17.366,-6.5981,0;.5,-2,0;.366,-4.5,0;-5,-2.5,0;-7.5,-3.366,0;-10,-3.232,0;-2.5,-2.366,0;-10.366,-6.232,0;-13.366,-6.5981,0;-2.067,-8.116,0;-2.933,-8.116,0;-18.616,-7.5311,0;-18.616,-6.6651,0;2.116,-4.067,0;2.116,-4.933,0;-.433,-3.25,0;-6.25,-3.299,0;-8.75,-4.1651,0;-3.75,-1.567,0;-1.25,-3.299,0;-11.299,-4.982,0;-12.116,-7.5311,0;-.433,3.2604,0;1.7321,-7.5,0;-4.134,1,0;-8.366,.134,0;-10.134,-1.732,0;-8.866,-6.366,0;-12.5,-9.0981,0;
DuplicatesChEBI189550_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p0.sdf