CompChem-Database: details for selected entry

CHEMBL5196216_s0_p0 (2538972)

FormulaC49H82N14O22
MW1219.27
InChIKeyKCPUCIPUSGMUFN-GHGPFGLWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms167
Number_Heavy_Atoms85
Number_Rings0
Number_Bonds166
Rotat_Bonds59
Unbranched_Chain4
Chiral_Centers12
ONatoms36
HB_Donor20
HB_Acceptor22
OpenEye_HB_Donors24
OpenEye_HB_Acceptors19
Lipinski_HB_Donors21
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP-9.28
logP-1.0673
PSA619.87
MR290.57
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1039.21021
PM7_Total_Energy_ev-16236.57783
PM7_Electronic_Energy_ev-227962.73083
PM7_Dipole_Debye9.36527
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.954
PM7_LUMO_Energy_ev-0.164
PM7_COSMO_Area_square_ang1061.23
PM7_COSMO_Volue_cubic_ang1478.25
PM7_Electron_Affinity_ev0.164
PM7_Ionization_Energy_ev8.954
PM7_Energy_Gap_ev8.79
PM7_Global_Hardness_ev4.395
PM7_Global_Softness_ev0.22753128555176336
PM7_Chemical_Potential_ev-4.559
PM7_Electronigativity_ev4.559
PM7_Back_Donation_Energy_ev-1.09875
PM7_Electrophilicity_ev2.3645598407281003
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-amino-3-hydroxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoic acid
SMILESC(=O)(CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCCNC(=N)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)N)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)N)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)N)CC(=O)O)CCCNC(=N)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)/f/h52,54-63,67,69,71,73,84H,50,53H2
InChI_3D1S/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)/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:17,18,19,20,21,22,32,33,28,30,29,31,23,25,24,26,35,34,27,46,47,48,49,44,37,39,38,40,36,45,1,12,11,13,14,42,41,43,10,5,4,3,6,2,8,7,9,15,16,51,53,50,52,63,56,57,58,61,55,54,62,59,60,84,85,64,80,75,79,74,81,76,82,77,73,68,67,66,69,65,71,70,72,83,78/E:(1,2)(3,4)/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w16;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;s79;s80;s81;s82;s83;s84;s85;/rC:;-4.9641,-1.5981,0;-2.366,-2.0981,0;.8301,-8.5622,0;2.8301,-6.8301,0;1.9641,-4.5981,0;-.634,-4.0981,0;.3301,-11.1603,0;-5.3301,.7679,0;-4.4641,2,0;-2.2679,-7.9282,0;4.9282,-9.1962,0;4.6962,-3.866,0;-5.0981,-3.8301,0;-2.5981,3.5,0;-9.6603,4,0;-4.5981,5.5,0;-3.5981,6.5,0;.5981,-5.9641,0;-.7679,-6.3301,0;-1.1699,-13.7583,0;-7.1962,-.4641,0;-.5,-.866,0;-1.4019,-8.4282,0;4.0622,-8.6962,0;4.1962,-4.7321,0;-4.5981,-2.9641,0;-1,-1.7321,0;-.5359,-8.9282,0;3.1962,-8.1962,0;3.6962,-5.5981,0;-7.0622,3.5,0;-6.1962,3,0;-3.5981,4.5,0;-7.9282,4,0;-4.0981,-2.0981,0;-1.5,-2.5981,0;.3301,-9.4282,0;2.3301,-7.6962,0;2.8301,-5.0981,0;.2321,-4.5981,0;-.1699,-12.0263,0;-5.8301,-.0981,0;-5.3301,2.5,0;-3.5981,3.5,0;-3.5981,5.5,0;-.2679,-5.4641,0;-.6699,-12.8923,0;-6.3301,-.9641,0;-9.6603,3,0;-.5,.866,0;-10.5263,4.5,0;.6962,-12.5263,0;-3.2321,-2.5981,0;-.634,-3.0981,0;1.8301,-8.5622,0;2.3301,-5.9641,0;-.1699,-10.2942,0;1.0981,-5.0981,0;-4.9641,-.5981,0;-5.8301,1.634,0;-3.5981,2.5,0;-8.7942,4.5,0;1,0,0;-5.8301,-2.0981,0;-2.366,-1.0981,0;.3301,-7.6962,0;3.8301,-6.8301,0;1.9641,-3.5981,0;-1.5,-4.5981,0;1.3301,-11.1603,0;-4.3301,.7679,0;-4.4641,1,0;-3.134,-8.4282,0;5.7942,-8.6961,0;5.6962,-3.866,0;-4.5981,-4.6962,0;-2.0981,4.366,0;-2.2679,-6.9282,0;4.9282,-10.1962,0;4.1962,-3,0;-6.0981,-3.8301,0;-2.0981,2.634,0;-1.5359,-12.3923,0;-6.8301,-1.8301,0;-4.5981,6,0;-4.5981,5,0;-5.0981,5.5,0;-4.0981,6.5,0;-3.0981,6.5,0;-3.5981,7,0;.3481,-6.3971,0;1.0311,-6.2141,0;.8481,-5.5311,0;-1.201,-6.0801,0;-.3349,-6.5801,0;-1.0179,-6.7631,0;-.7369,-14.0083,0;-1.6029,-13.5083,0;-1.4199,-14.1913,0;-7.4462,-.8971,0;-6.9462,-.0311,0;-7.6292,-.2141,0;-.933,-.616,0;-.067,-1.116,0;-1.6519,-8.8612,0;-1.1519,-7.9952,0;3.8122,-9.1292,0;4.3122,-8.2631,0;3.7631,-4.4821,0;4.6292,-4.9821,0;-5.0311,-2.7141,0;-4.1651,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.7859,-9.3612,0;-.2859,-8.4952,0;2.9462,-8.6292,0;3.4462,-7.7631,0;4.1292,-5.8481,0;3.4462,-6.0311,0;-7.3122,3.067,0;-6.8122,3.933,0;-5.9462,3.433,0;-6.4462,2.567,0;-4.0981,4.5,0;-3.0981,4.5,0;-8.1782,3.567,0;-7.6782,4.433,0;-3.8481,-1.6651,0;-1.75,-3.0311,0;.7631,-9.6782,0;1.8971,-7.4462,0;3.0801,-4.6651,0;.4821,-4.1651,0;-.6029,-11.7763,0;-6.2631,.1519,0;-5.0801,2.933,0;-4.0981,3.5,0;-3.0981,5.5,0;-.701,-5.2141,0;-.2369,-13.1423,0;-5.8971,-1.2141,0;-9.2272,2.75,0;-.25,1.299,0;-1,.866,0;-10.9593,4.25,0;-10.5263,5,0;.6962,-13.0263,0;1.1292,-12.2763,0;-3.2321,-3.0981,0;-.201,-2.8481,0;2.0801,-8.9952,0;1.8301,-5.9641,0;-.6699,-10.2942,0;1.0981,-5.5981,0;-4.5311,-.3481,0;-6.3301,1.634,0;-3.1651,2.25,0;-8.7942,5,0;-2.701,-6.6782,0;5.3612,-10.4462,0;4.4462,-2.567,0;-6.3481,-4.2631,0;-1.5981,2.634,0;-1.9689,-12.6423,0;-7.3301,-1.8301,0;
DuplicatesCHEMBL5196216_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196216_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196216_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196216_s0_p0.sdf