CompChem-Database: details for selected entry

CHEMBL5196216_s0_p7 (2538973)

FormulaC49H79N14O22
MW1216.24
InChIKeyKCPUCIPUSGMUFN-FSYZXUIXNA-K
Entry_Date2023-09-01
Net_Charge-3
Number_Atoms169
Number_Heavy_Atoms85
Number_Rings0
Number_Bonds168
Rotat_Bonds59
Unbranched_Chain4
Chiral_Centers12
ONatoms36
HB_Donor20
HB_Acceptor22
OpenEye_HB_Donors21
OpenEye_HB_Acceptors22
Lipinski_HB_Donors16
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP-5.73
logP-2.2702
PSA623.66
MR292.79
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1159.74729
PM7_Total_Energy_ev-16200.75434
PM7_Electronic_Energy_ev-229558.15057
PM7_Dipole_Debye40.95918
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.193
PM7_LUMO_Energy_ev4.929
PM7_COSMO_Area_square_ang1015.2
PM7_COSMO_Volue_cubic_ang1408.2
PM7_Electron_Affinity_ev-4.929
PM7_Ionization_Energy_ev3.193
PM7_Energy_Gap_ev8.122
PM7_Global_Hardness_ev4.061
PM7_Global_Softness_ev0.2462447672986949
PM7_Chemical_Potential_ev0.868
PM7_Electronigativity_ev-0.868
PM7_Back_Donation_Energy_ev-1.01525
PM7_Electrophilicity_ev0.09276335877862596
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{R},3~{R})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R},3~{R})-2-azaniumyl-3-hydroxy-butanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-carboxylato-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[[amino(azaniumylidene)methyl]amino]pentanoyl]amino]-4-methyl-pentanoate
SMILESC(=O)(CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CCCNC(=[NH2+])N)C(C)O)CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C(C)O)[NH3+])N
Canonical_SMILESCC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@H](O)C)[NH3+])CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)N)CC(=O)O)CCCNC(=[NH2])N)C
InChI1/C49H82N14O22/c1-20(2)18-30(48(84)85)61-39(75)24(8-7-17-54-49(52)53)58-47(83)38(23(6)65)63-44(80)29(19-35(73)74)60-42(78)25(9-13-31(50)66)59-46(82)37(21(3)4)62-43(79)28(12-16-34(71)72)56-40(76)26(10-14-32(67)68)55-41(77)27(11-15-33(69)70)57-45(81)36(51)22(5)64/h20-30,36-38,64-65H,7-19,51H2,1-6H3,(H2,50,66)(H,55,77)(H,56,76)(H,57,81)(H,58,83)(H,59,82)(H,60,78)(H,61,75)(H,62,79)(H,63,80)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,84,85)(H4,52,53,54)/p-3/fC49H79N14O22/h51,54-63H,50,52-53H2/q-3
InChI_3D1S/C49H83N14O22/c1-20(2)18-30(48(84)85)61-39(75)24(8-7-17-54-49(52)53)58-47(83)38(23(6)65)63-44(80)29(19-35(73)74)60-42(78)25(9-13-31(50)66)59-46(82)37(21(3)4)62-43(79)28(12-16-34(71)72)56-40(76)26(10-14-32(67)68)55-41(77)27(11-15-33(69)70)57-45(81)36(51)22(5)64/h20-30,36-38,54,64-65H,7-19,51-53H2,1-6H3,(H2,50,66)(H,55,77)(H,56,76)(H,57,81)(H,58,83)(H,59,82)(H,60,78)(H,61,75)(H,62,79)(H,63,80)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,84,85)/p+1/t22-,23-,24+,25+,26+,27+,28+,29+,30+,36-,37+,38-/m1/s1
AuxInfo1/1/N:17,18,19,20,21,22,32,33,28,30,29,31,23,25,24,26,35,34,27,46,47,48,49,44,37,39,38,40,36,45,1,12,11,13,14,42,41,43,10,5,4,3,6,2,8,7,9,15,16,51,53,50,52,63,56,57,58,61,55,54,62,59,60,84,85,64,75,80,74,79,76,81,77,82,73,68,67,66,69,65,71,70,72,78,83/E:(1,2)(3,4)(52,53)(67,68)(69,70)(71,72)(73,74)(84,85)/F:m/E:m/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNNNNNNNOOOOOOOOOOOOOOOO-O-O-O-O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;s1;s11;s12;s13;s14;s23;s24;s25;s26;;s32;;s32;s2s27;s3s28;s4s29;s5s30;s6s31;s7;s8;s9;s10s33;s15s34;s17s18s34;s19s20s41;s21s42;s22s43;d16;s1;s16;s42;s3s36;s7s37;s4s39;s5s40;s8s38;s6s41;s2s43;s9s44;s10s45;s16s35;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;d14;d15;s11;s12;s13;s14;s15;s48;s49;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s84;s85;s50;s53;/rC:;-4.9641,-1.5981,0;-2.366,-2.0981,0;6.5622,-3.366,0;4.8301,-1.366,0;2.5981,-2.2321,0;.2321,-2.5981,0;8.9282,-3,0;-6.3301,-.9641,0;-8.3301,-2.6962,0;7.2942,-6.0981,0;7.1962,.7321,0;4.5981,1.2321,0;-3.0981,-.366,0;-5.8301,-3.5622,0;-11.2942,1.1699,0;-7.8301,-5.5622,0;-6.8301,-6.5622,0;1.4641,-4.4641,0;2.8301,-4.0981,0;11.1603,-3.134,0;-4.8301,1.634,0;-.5,-.866,0;7.7942,-5.2321,0;6.6962,-.134,0;4.0981,.366,0;-3.5981,-1.2321,0;-1,-1.7321,0;8.2942,-4.366,0;6.1962,-1,0;3.5981,-.5,0;-9.5622,-.8301,0;-8.6962,-1.3301,0;-6.8301,-4.5622,0;-10.4282,-.3301,0;-4.0981,-2.0981,0;-1.5,-2.5981,0;7.4282,-3.866,0;5.6962,-1.866,0;3.0981,-1.366,0;1.0981,-3.0981,0;9.4282,-2.134,0;-5.8301,-.0981,0;-7.8301,-1.8301,0;-6.8301,-3.5622,0;-6.8301,-5.5622,0;1.9641,-3.5981,0;10.2942,-2.634,0;-5.3301,.7679,0;-10.4282,1.6699,0;-.5,.866,0;-12.1603,1.6699,0;8.5622,-1.634,0;-3.2321,-2.5981,0;-.634,-3.0981,0;6.5622,-2.366,0;3.9641,-1.866,0;7.9282,-3,0;1.5981,-2.2321,0;-4.9641,-.5981,0;-7.3301,-.9641,0;-7.8301,-3.5622,0;-11.2942,.1699,0;1,0,0;-5.8301,-2.0981,0;-2.366,-1.0981,0;5.6962,-3.866,0;4.8301,-.366,0;3.0981,-3.0981,0;.2321,-1.5981,0;9.4282,-3.866,0;-5.8301,-1.8301,0;-9.3301,-2.6962,0;6.2942,-6.0981,0;8.1962,.7321,0;4.0981,2.0981,0;-2.0981,-.366,0;-5.3301,-2.6962,0;7.7942,-6.9641,0;6.6962,1.5981,0;5.5981,1.2321,0;-3.5981,.5,0;-5.3301,-4.4282,0;10.7942,-1.768,0;-6.1962,1.2679,0;-7.8301,-6.0622,0;-7.8301,-5.0622,0;-8.3301,-5.5622,0;-7.3301,-6.5622,0;-6.3301,-6.5622,0;-6.8301,-7.0622,0;1.0311,-4.2141,0;1.8971,-4.7141,0;1.2141,-4.8971,0;2.5801,-4.5311,0;3.0801,-3.6651,0;3.2631,-4.3481,0;11.4103,-2.701,0;10.9103,-3.567,0;11.5933,-3.384,0;-5.2631,1.884,0;-4.3971,1.384,0;-4.5801,2.067,0;-.933,-.616,0;-.067,-1.116,0;7.3612,-4.9821,0;8.2272,-5.4821,0;7.1292,-.384,0;6.2631,.116,0;3.6651,.616,0;4.5311,.116,0;-3.1651,-1.4821,0;-4.0311,-.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;8.7272,-4.616,0;8.5442,-3.933,0;6.6292,-1.25,0;5.7631,-.75,0;4.0311,-.75,0;3.1651,-.25,0;-9.3122,-.3971,0;-9.8122,-1.2631,0;-8.4462,-.8971,0;-8.9462,-1.7631,0;-6.3301,-4.5622,0;-7.3301,-4.5622,0;-10.1782,.1029,0;-10.6782,-.7631,0;-4.3481,-2.5311,0;-1.75,-3.0311,0;7.1782,-4.299,0;5.4462,-2.299,0;2.6651,-1.116,0;.8481,-3.5311,0;9.6782,-1.701,0;-6.2631,.1519,0;-7.3971,-2.0801,0;-6.8301,-3.0622,0;-6.3301,-5.5622,0;2.2141,-3.1651,0;10.0442,-3.067,0;-4.8971,.5179,0;-9.9952,1.4199,0;-.25,1.299,0;-1,.866,0;-12.5933,1.4199,0;-12.1603,2.1699,0;8.3122,-2.067,0;8.8122,-1.201,0;-3.2321,-3.0981,0;-.634,-3.5981,0;6.9952,-2.116,0;3.9641,-2.366,0;7.6782,-2.567,0;1.3481,-1.799,0;-4.5311,-.3481,0;-7.5801,-.5311,0;-8.0801,-3.9952,0;-11.7272,-.0801,0;11.2942,-1.768,0;-6.1962,1.7679,0;-10.4282,2.1699,0;8.1292,-1.384,0;
DuplicatesCHEMBL5196216_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196216_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196216_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196216_s0_p7.sdf