CompChem-Database: details for selected entry

DB14886_p7 (12096)

FormulaC46H76N13O15
MW1051.19
InChIKeyKCSNGWMKFYVMKF-XXIJLGEMNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms151
Number_Heavy_Atoms74
Number_Rings1
Number_Bonds151
Rotat_Bonds48
Unbranched_Chain5
Chiral_Centers10
ONatoms28
HB_Donor16
HB_Acceptor15
OpenEye_HB_Donors20
OpenEye_HB_Acceptors15
Lipinski_HB_Donors15
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-4.25
logP-3.055
PSA467.13
MR263.831
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-582.66576
PM7_Total_Energy_ev-13526.07597
PM7_Electronic_Energy_ev-196057.09538
PM7_Dipole_Debye52.74913
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.411
PM7_LUMO_Energy_ev-3.488
PM7_COSMO_Area_square_ang902.83
PM7_COSMO_Volue_cubic_ang1297.72
PM7_Electron_Affinity_ev3.488
PM7_Ionization_Energy_ev10.411
PM7_Energy_Gap_ev6.923
PM7_Global_Hardness_ev3.4615
PM7_Global_Softness_ev0.2888920988010978
PM7_Chemical_Potential_ev-6.9495
PM7_Electronigativity_ev6.9495
PM7_Back_Donation_Energy_ev-0.865375
PM7_Electrophilicity_ev6.976101437238191
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-6-azaniumyl-hexanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]propanoyl]amino]-6-azaniumyl-hexanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCC[NH3+])C)C)C(C)O)CCCC[NH3+])CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)CNC(=O)C
Canonical_SMILES[NH3+]CCCC[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)CCCC[NH3+])C)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C)C)CCC(=O)N)Cc1ccccc1)CO
InChI1/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/p+1/fC46H76N13O15/h47-48,50-59H,49H2/q+1
InChI_3D1S/C46H75N13O15/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74)/p+2/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-/m0/s1
AuxInfo1/1/N:20,21,22,23,19,1,2,3,28,29,30,31,4,5,32,33,27,25,34,35,24,26,36,37,38,44,46,7,6,41,40,45,39,42,8,9,43,11,10,17,13,14,12,15,16,18,48,49,47,50,51,58,52,54,55,59,53,56,57,73,74,60,61,62,64,63,70,66,67,65,68,69,71,72/E:(7,8)(13,14)(73,74)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNNNNNNOOOOOOOOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s7;;;;;s6;s8;s9;s25;;;s28;s29;s28;s29;s30;s31;;s10s20;s11s21;s12s24;s13s27;s14s32;s15s36;s16;s17s22;s18s33;s23s43;s8;s34;s35;s7s26;s9s37;s16s38;s13s39;s10s40;s15s41;s12s42;s14s43;s11s44;s17s45;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;s18;s36;s46;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s73;s74;s48;s49;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;9,4.7604,0;2.5,6.8944,0;6.5,5.6264,0;4,4.7604,0;-5,10.7604,0;-1,4.7604,0;1.5,3.8944,0;-5,5.7604,0;-3.5,5.6264,0;-5.866,8.2604,0;-5.866,13.2604,0;-7.732,14.7604,0;8.5,3.8944,0;5,5.7604,0;-4,9.7604,0;-4.866,12.2604,0;-7.866,7.2604,0;0,3.7604,0;2.5,5.8944,0;7.5,5.6264,0;2.5,4.8944,0;-5,2.7604,0;-6.732,16.7604,0;-6,2.7604,0;-6.732,17.7604,0;-5,3.7604,0;-6.732,15.7604,0;-7,2.7604,0;-6.732,18.7604,0;-2.5,4.6264,0;5,4.7604,0;-5,9.7604,0;0,4.7604,0;2.5,3.8944,0;-5,4.7604,0;-2.5,5.6264,0;-5.866,7.2604,0;-5.866,12.2604,0;-6.732,14.7604,0;-6.866,7.2604,0;3.366,7.3944,0;-8,2.7604,0;-6.732,19.7604,0;8.5,5.6264,0;6,4.7604,0;-5,8.7604,0;1,4.7604,0;3.5,3.8944,0;-4,4.7604,0;-1.5,5.6264,0;-5.866,6.2604,0;-5.866,11.2604,0;-6.732,13.7604,0;10,4.7604,0;1.634,7.3944,0;6,6.4925,0;3.5,5.6264,0;-4.134,11.2604,0;-1.5,3.8944,0;1,3.0283,0;-4.134,6.2604,0;-4,6.4925,0;-6.7321,8.7604,0;-5,13.7604,0;-8.232,15.6264,0;-8.232,13.8944,0;-2.5,3.6264,0;-6.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.067,4.1444,0;8.933,3.6444,0;8.25,3.4614,0;5.5,5.7604,0;4.5,5.7604,0;5,6.2604,0;-4,10.2604,0;-4,9.2604,0;-3.5,9.7604,0;-4.866,12.7604,0;-4.866,11.7604,0;-4.366,12.2604,0;-7.866,7.7604,0;-7.866,6.7604,0;-8.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;2,5.8944,0;3,5.8944,0;7.5,5.1264,0;7.5,6.1264,0;3,4.8944,0;2,4.8944,0;-4.5,2.7604,0;-5,2.2604,0;-6.232,16.7604,0;-7.232,16.7604,0;-6,3.2604,0;-6,2.2604,0;-7.232,17.7604,0;-6.232,17.7604,0;-5.5,3.7604,0;-4.5,3.7604,0;-6.232,15.7604,0;-7.232,15.7604,0;-7,2.2604,0;-7,3.2604,0;-7.232,18.7604,0;-6.232,18.7604,0;-3,4.6264,0;-2,4.6264,0;5,4.2604,0;-5.5,9.7604,0;0,5.2604,0;2.5,3.3944,0;-5.5,4.7604,0;-2.5,6.1264,0;-5.366,7.2604,0;-6.366,12.2604,0;-6.232,14.7604,0;-6.866,7.7604,0;3.799,7.1444,0;3.366,7.8944,0;-8,2.2604,0;-8,3.2604,0;-7.232,19.7604,0;-6.232,19.7604,0;8.75,6.0594,0;6.25,4.3274,0;-4.567,8.5104,0;1.25,5.1934,0;3.75,3.4614,0;-3.75,4.3274,0;-1.25,6.0594,0;-6.299,6.0104,0;-6.299,11.0104,0;-7.1651,13.5104,0;-2.933,3.3764,0;-7.299,6.0104,0;-8.5,2.7604,0;-6.732,20.2604,0;
DuplicatesDB14886_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14886_p7.sdf