CompChem-Database: details for selected entry

CHEMBL5193915_p0 (2536470)

FormulaC56H85N11O16S2
MW1232.47
InChIKeyKUOKFFKKTITVER-FFOJLGDUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms170
Number_Heavy_Atoms85
Number_Rings2
Number_Bonds171
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors17
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-1.36
logP4.2012
PSA496.67
MR317.998
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-775.20785
PM7_Total_Energy_ev-15159.27539
PM7_Electronic_Energy_ev-240474.08678
PM7_Dipole_Debye7.83274
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.746
PM7_LUMO_Energy_ev-0.337
PM7_COSMO_Area_square_ang983.4
PM7_COSMO_Volue_cubic_ang1525.41
PM7_Electron_Affinity_ev0.337
PM7_Ionization_Energy_ev8.746
PM7_Energy_Gap_ev8.409
PM7_Global_Hardness_ev4.2045
PM7_Global_Softness_ev0.23784040908550363
PM7_Chemical_Potential_ev-4.5415
PM7_Electronigativity_ev4.5415
PM7_Back_Donation_Energy_ev-1.051125
PM7_Electrophilicity_ev2.452755648709716
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-carboxy-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid
SMILESc1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)Cc2ccc(cc2)O)C(C)C)CCSC)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(C)N)O
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](N)C)CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O
InChI1/C56H85N11O16S2/c1-10-30(6)46(67-47(73)31(7)57)55(81)65-42(27-44(71)72)53(79)61-38(23-28(2)3)49(75)63-41(26-43(58)70)52(78)62-39(24-32-11-15-34(68)16-12-32)50(76)59-36(19-21-84-8)48(74)66-45(29(4)5)54(80)64-40(25-33-13-17-35(69)18-14-33)51(77)60-37(56(82)83)20-22-85-9/h11-18,28-31,36-42,45-46,68-69H,10,19-27,57H2,1-9H3,(H2,58,70)(H,59,76)(H,60,77)(H,61,79)(H,62,78)(H,63,75)(H,64,80)(H,65,81)(H,66,74)(H,67,73)(H,71,72)(H,82,83)/f/h59-67,71,82H,58H2
InChI_3D1S/C56H85N11O16S2/c1-10-30(6)46(67-47(73)31(7)57)55(81)65-42(27-44(71)72)53(79)61-38(23-28(2)3)49(75)63-41(26-43(58)70)52(78)62-39(24-32-11-15-34(68)16-12-32)50(76)59-36(19-21-84-8)48(74)66-45(29(4)5)54(80)64-40(25-33-13-17-35(69)18-14-33)51(77)60-37(56(82)83)20-22-85-9/h11-18,28-31,36-42,45-46,68-69H,10,19-27,57H2,1-9H3,(H2,58,70)(H,59,76)(H,60,77)(H,61,79)(H,62,78)(H,63,75)(H,64,80)(H,65,81)(H,66,74)(H,67,73)(H,71,72)(H,82,83)/t30-,31-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1
AuxInfo1/1/N:25,27,28,29,30,31,26,32,33,38,1,2,3,4,5,6,7,8,39,40,42,43,41,34,35,36,37,54,55,56,44,9,10,11,12,48,53,49,45,52,46,47,13,23,51,50,14,18,19,15,22,16,17,21,20,24,58,57,62,67,63,59,60,66,61,65,64,80,81,68,78,82,69,73,74,70,77,71,72,76,75,79,83,84,85/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(71,72)(82,83)/F:25,27,28,29,30,31,26,32,33,38,1,2,3,4,5,6,7,8,39,40,42,43,41,34,35,36,37,54,55,56,44,9,10,11,12,48,53,49,45,52,46,47,13,23,51,50,14,18,19,15,22,16,17,21,20,24,58,57,62,67,63,59,60,66,61,65,64,80,81,68,82,78,69,73,74,70,77,71,72,76,75,83,79,84,85/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;;;;;;;;;;;;;;;s9;s10;s13;s23;s25;;;;s39;s40;s14s26;s15s34;s16s36;s17s37;s18s39;s19s41;s20;s21;s22s35;s24s40;s27s28s41;s29s30s51;s31s38s50;s13;s44;s16s45;s19s46;s20s47;s15s48;s17s49;s14s50;s18s51;s21s52;s22s53;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s11;s12;s23;s24;s32s42;s33s43;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;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;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s80;s81;s82;s83;/rC:-.8675,.4975,0;.8675,.4975,0;-9.1135,-5.0996,0;-9.1135,-3.3646,0;-.8675,1.5027,0;.8675,1.5027,0;-10.1187,-5.0996,0;-10.1187,-3.3646,0;;-8.616,-4.2321,0;0,2.0104,0;-10.6264,-4.2321,0;-.134,-5.5,0;4.866,-9.2321,0;-2,-1,0;-.134,-2.5,0;1.5,-5.866,0;-3.5,-2.866,0;1.366,-4.366,0;3,-7.7321,0;-5.366,-4.366,0;-6.866,-6.2321,0;1.5,-8.866,0;-8.7321,-7.7321,0;7,-7.7321,0;4.866,-11.2321,0;4.366,-3.366,0;5.366,-4.366,0;-3.366,-5.366,0;-2.366,-4.366,0;5,-6.7321,0;-6.5,-.866,0;-6.7321,-10.7321,0;0,-1,0;-6.866,-4.2321,0;-.134,-4.5,0;1.5,-7.866,0;6,-7.7321,0;-3.5,-.866,0;-6.7321,-7.7321,0;3.366,-4.366,0;-4.5,-.866,0;-6.7321,-8.7321,0;4.866,-10.2321,0;-1,-1,0;-.134,-3.5,0;1.5,-6.866,0;-3.5,-1.866,0;2.366,-4.366,0;4,-7.7321,0;-4.366,-4.366,0;-6.866,-5.2321,0;-7.7321,-7.7321,0;4.366,-4.366,0;-3.366,-4.366,0;5,-7.7321,0;-1,-6,0;5.866,-10.2321,0;-1,-2,0;.866,-3.5,0;2.5,-6.866,0;-2.5,-1.866,0;2.366,-5.366,0;4,-8.7321,0;-4.366,-3.366,0;-5.866,-5.2321,0;-7.7321,-6.7321,0;.7321,-6,0;5.7321,-8.7321,0;-2.5,-.134,0;.7321,-2,0;.634,-5.366,0;-2.634,-3.366,0;.866,-5.2321,0;2.5,-8.5981,0;-5.866,-3.5,0;-6,-6.7321,0;.634,-9.366,0;-9.2321,-6.866,0;0,3.0104,0;-11.6264,-4.2321,0;2.366,-9.366,0;-9.2321,-8.5981,0;-5.5,-.866,0;-6.7321,-9.7321,0;-1.3001,.2469,0;1.3001,.2469,0;-8.8629,-5.5322,0;-8.8629,-2.9319,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.3674,-5.5333,0;-10.3674,-2.9308,0;7,-7.2321,0;7,-8.2321,0;7.5,-7.7321,0;4.366,-11.2321,0;5.366,-11.2321,0;4.866,-11.7321,0;3.866,-3.366,0;4.866,-3.366,0;4.366,-2.866,0;5.366,-3.866,0;5.366,-4.866,0;5.866,-4.366,0;-3.866,-5.366,0;-2.866,-5.366,0;-3.366,-5.866,0;-2.366,-4.866,0;-2.366,-3.866,0;-1.866,-4.366,0;4.5,-6.7321,0;5.5,-6.7321,0;5,-6.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-6.2321,-10.7321,0;-7.2321,-10.7321,0;-6.7321,-11.2321,0;.5,-1,0;0,-1.5,0;-6.366,-4.2321,0;-6.866,-3.7321,0;.366,-4.5,0;-.634,-4.5,0;1,-7.866,0;2,-7.866,0;6,-8.2321,0;6,-7.2321,0;-3,-.866,0;-3.5,-.366,0;-6.7321,-7.2321,0;-6.2321,-7.7321,0;3.366,-3.866,0;3.366,-4.866,0;-4.5,-.366,0;-4.5,-1.366,0;-6.2321,-8.7321,0;-7.2321,-8.7321,0;4.366,-10.2321,0;-1,-.5,0;-.634,-3.5,0;1,-6.866,0;-4,-1.866,0;2.366,-3.866,0;4,-7.2321,0;-4.366,-4.866,0;-7.366,-5.2321,0;-7.7321,-8.2321,0;4.366,-4.866,0;-3.366,-3.866,0;5,-8.2321,0;-1.433,-5.75,0;-1,-6.5,0;6.116,-10.6651,0;6.116,-9.799,0;-1.433,-2.25,0;1.116,-3.067,0;2.75,-6.433,0;-2.25,-2.299,0;2.799,-5.616,0;3.567,-8.9821,0;-4.799,-3.116,0;-5.616,-5.6651,0;-8.1651,-6.4821,0;-.433,3.2604,0;-11.8764,-4.6651,0;2.366,-9.866,0;-8.9821,-9.0311,0;
DuplicatesCHEMBL5193915_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p0.sdf