CompChem-Database: details for selected entry

CHEMBL5197707_s0 (2540607)

FormulaC53H76N10O16S
MW1141.3
InChIKeyGKGBJZRGGAURSZ-RNWIXIGTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms80
Number_Rings2
Number_Bonds157
Rotat_Bonds48
Unbranched_Chain5
Chiral_Centers7
ONatoms26
HB_Donor13
HB_Acceptor16
OpenEye_HB_Donors14
OpenEye_HB_Acceptors13
Lipinski_HB_Donors13
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-1.19
logP3.7258
PSA442.19
MR291.677
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-765.3775
PM7_Total_Energy_ev-14305.96592
PM7_Electronic_Energy_ev-225420.35552
PM7_Dipole_Debye5.37628
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.958
PM7_LUMO_Energy_ev-1.173
PM7_COSMO_Area_square_ang878.3
PM7_COSMO_Volue_cubic_ang1428.85
PM7_Electron_Affinity_ev1.173
PM7_Ionization_Energy_ev8.958
PM7_Energy_Gap_ev7.785
PM7_Global_Hardness_ev3.8925
PM7_Global_Softness_ev0.25690430314707774
PM7_Chemical_Potential_ev-5.0655
PM7_Electronigativity_ev5.0655
PM7_Back_Donation_Energy_ev-0.973125
PM7_Electrophilicity_ev3.2959910404624275
OPENEYE_Name(4~{S})-4-[[(2~{S})-6-[[(3~{S})-3-acetylsulfanyl-3-carboxy-propanoyl]amino]-2-[[(2~{S})-2-[[(2~{S})-2-[(2-benzamidoacetyl)amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-2-[[2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILESc1ccc(cc1)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)C(C)C)Cc2ccc(cc2)O)CCC(=O)O)CCCCNC(=O)CC(C(=O)O)SC(=O)C)CC(C)C)C(C)C
Canonical_SMILESCC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCCCNC(=O)C[C@@H](C(=O)O)SC(=O)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)C
InChI1/C53H76N10O16S/c1-28(2)23-37(61-52(77)45(30(5)6)63-42(68)26-56-47(72)33-13-9-8-10-14-33)51(76)58-35(15-11-12-22-55-40(66)25-39(53(78)79)80-31(7)64)49(74)59-36(20-21-43(69)70)50(75)60-38(24-32-16-18-34(65)19-17-32)48(73)57-27-41(67)62-44(29(3)4)46(54)71/h8-10,13-14,16-19,28-30,35-39,44-45,65H,11-12,15,20-27H2,1-7H3,(H2,54,71)(H,55,66)(H,56,72)(H,57,73)(H,58,76)(H,59,74)(H,60,75)(H,61,77)(H,62,67)(H,63,68)(H,69,70)(H,78,79)/f/h55-63,69,78H,54H2
InChI_3D1S/C53H76N10O16S/c1-28(2)23-37(61-52(77)45(30(5)6)63-42(68)26-56-47(72)33-13-9-8-10-14-33)51(76)58-35(15-11-12-22-55-40(66)25-39(53(78)79)80-31(7)64)49(74)59-36(20-21-43(69)70)50(75)60-38(24-32-16-18-34(65)19-17-32)48(73)57-27-41(67)62-44(29(3)4)46(54)71/h8-10,13-14,16-19,28-30,35-39,44-45,65H,11-12,15,20-27H2,1-7H3,(H2,54,71)(H,55,66)(H,56,72)(H,57,73)(H,58,76)(H,59,74)(H,60,75)(H,61,77)(H,62,67)(H,63,68)(H,69,70)(H,78,79)/t35-,36-,37-,38-,39-,44-,45-/m0/s1
AuxInfo1/1/N:27,28,29,30,31,32,26,1,2,3,39,40,4,5,41,6,7,8,9,38,37,43,42,33,34,35,36,51,52,53,25,11,10,12,47,46,48,45,50,14,16,15,23,44,49,17,13,18,20,19,21,22,24,54,57,55,56,62,61,60,63,58,59,76,77,65,67,66,74,78,68,64,69,71,70,72,73,75,79,80/E:(1,2)(3,4)(5,6)(9,10)(13,14)(16,17)(18,19)(69,70)(78,79)/F:27,28,29,30,31,32,26,1,2,3,39,40,4,5,41,6,7,8,9,38,37,43,42,33,34,35,36,51,52,53,25,11,10,12,47,46,48,45,50,14,16,15,23,44,49,17,13,18,20,19,21,22,24,54,57,55,56,62,61,60,63,58,59,76,77,65,67,66,78,74,68,64,69,71,70,72,73,79,75,80/E:(1,2)(3,4)(5,6)(9,10)(13,14)(16,17)(18,19)/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;;;;;;;;;s25;;;;;;;s11;s14;s15;s16;s23;s37;;s39;s39;;s40;s17;s18s33;s19s38;s20s41;s21s42;s22;s24s34;s27s28s42;s29s30s44;s31s32s49;s17;s13s35;s18s36;s14s43;s16s44;s15s49;s19s45;s20s46;s21s47;s22s48;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;d25;s12;s23;s24;s25s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;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;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s77;s78;s79;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.7026,.6662,0;-11.2052,1.5337,0;-10.2052,-.2044,0;-11.7078,.6631,0;0,2.0104,0;-10.2051,1.5308,0;-11.2103,-.2103,0;0,3.0104,0;-11.1603,8.8764,0;-.866,5.5104,0;-5.866,.0463,0;-5.5,-2.3197,0;-7.5981,2.0463,0;-8.4641,4.2783,0;-6.4641,6.0104,0;-4.2321,6.8764,0;-2.7321,7.0104,0;-5.366,3.6444,0;-13.3923,9.0104,0;-12.8923,11.6085,0;-13.8923,11.6085,0;-3.2321,9.8764,0;-4.2321,10.8764,0;-3.634,-1.0877,0;-3.2679,-2.4537,0;-.7321,8.0104,0;-1.7321,9.0104,0;-9.3301,3.0463,0;-12.0263,9.3764,0;-.866,4.5104,0;-6.7321,.5463,0;-6.2321,4.1444,0;-7.0981,4.6444,0;-7.6962,7.8764,0;-8.5622,8.3764,0;-6.8301,7.3764,0;-4.2321,8.8764,0;-9.4282,8.8764,0;-5,-1.4537,0;-8.4641,2.5463,0;-7.9641,5.1444,0;-5.9641,6.8764,0;-4.2321,7.8764,0;-1.7321,7.0104,0;-12.8923,9.8764,0;-4.2321,9.8764,0;-4.134,-1.9537,0;-1.7321,8.0104,0;-6.5,-2.3197,0;-.866,3.5104,0;-7.5981,1.0463,0;-10.2942,9.3764,0;-5.866,-.9537,0;-1.7321,6.0104,0;-7.9641,3.4123,0;-7.4641,6.0104,0;-5.0981,6.3764,0;-3.2321,7.8764,0;.866,3.5104,0;-11.1603,7.8764,0;0,6.0104,0;-5,.5463,0;-5,-3.1858,0;-6.7321,2.5463,0;-9.4641,4.2783,0;-5.9641,5.1444,0;-3.366,6.3764,0;-3.2321,6.1444,0;-5.366,2.6444,0;-14.3923,9.0104,0;-12.3923,12.4745,0;-11.7103,-1.0763,0;-4.5,4.1444,0;-12.8923,8.1444,0;-12.3923,10.7424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.2026,.6669,0;-11.4545,1.967,0;-9.9539,-.6366,0;-12.2078,.6646,0;-13.8923,12.1085,0;-13.8923,11.1085,0;-14.3923,11.6085,0;-3.2321,9.3764,0;-3.2321,10.3764,0;-2.7321,9.8764,0;-4.7321,10.8764,0;-3.7321,10.8764,0;-4.2321,11.3764,0;-4.067,-.8377,0;-3.201,-1.3377,0;-3.384,-.6547,0;-3.0179,-2.0207,0;-3.5179,-2.8867,0;-2.8349,-2.7037,0;-.7321,7.5104,0;-.7321,8.5104,0;-.2321,8.0104,0;-1.2321,9.0104,0;-2.2321,9.0104,0;-1.7321,9.5104,0;-9.0801,3.4793,0;-9.7631,3.2963,0;-12.2763,8.9434,0;-11.7763,9.8094,0;-.366,4.5104,0;-1.366,4.5104,0;-6.9821,.1133,0;-6.4821,.9793,0;-5.9821,4.5774,0;-6.4821,3.7114,0;-6.8481,5.0774,0;-7.3481,4.2114,0;-7.4462,8.3094,0;-7.9462,7.4434,0;-8.8122,7.9434,0;-8.3122,8.8094,0;-6.5801,7.8094,0;-7.0801,6.9434,0;-3.7321,8.8764,0;-4.7321,8.8764,0;-9.6782,8.4434,0;-9.1782,9.3094,0;-4.75,-1.0207,0;-8.7141,2.1133,0;-8.3971,5.3944,0;-5.7141,7.3094,0;-4.7321,7.8764,0;-1.2321,7.0104,0;-13.3253,10.1264,0;-4.7321,9.8764,0;-4.384,-2.3867,0;-2.2321,8.0104,0;-6.75,-1.8867,0;-6.75,-2.7527,0;-1.299,3.2604,0;-8.0311,.7963,0;-10.2942,9.8764,0;-6.299,-1.2037,0;-2.1651,5.7604,0;-7.4641,3.4123,0;-7.7141,6.4434,0;-5.0981,5.8764,0;-2.9821,8.3094,0;-11.4603,-1.5093,0;-4.5,4.6444,0;-13.1423,7.7114,0;
DuplicatesCHEMBL5197707_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197707_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197707_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197707_s0.sdf