CompChem-Database: details for selected entry

CHEMBL5188229_p0 (2530187)

FormulaC61H88N10O15S2
MW1265.54
InChIKeyOBZWRVKJOABESI-JRSDKEPRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms88
Number_Rings3
Number_Bonds178
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms25
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors12
Lipinski_HB_Donors14
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP1.41
logP5.8682
PSA453.58
MR334.77
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-702.56988
PM7_Total_Energy_ev-15331.46489
PM7_Electronic_Energy_ev-246920.11074
PM7_Dipole_Debye4.31818
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.41
PM7_LUMO_Energy_ev-0.092
PM7_COSMO_Area_square_ang1007.21
PM7_COSMO_Volue_cubic_ang1607.18
PM7_Electron_Affinity_ev0.092
PM7_Ionization_Energy_ev8.41
PM7_Energy_Gap_ev8.318
PM7_Global_Hardness_ev4.159
PM7_Global_Softness_ev0.24044241404183697
PM7_Chemical_Potential_ev-4.251
PM7_Electronigativity_ev4.251
PM7_Back_Donation_Energy_ev-1.03975
PM7_Electrophilicity_ev2.1725175522962252
OPENEYE_Name(3~{S})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[(1~{S})-1-[[(1~{S})-2-[[(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]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)Cc2ccc(cc2)O)C(C)C)CCSC)Cc3ccc(cc3)O)C)CC(C)C)CC(=O)O)C(C)CC)N
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](Cc1ccccc1)N)CC(=O)O)CC(C)C)C)Cc1ccc(cc1)O
InChI1/C61H88N10O15S2/c1-10-35(6)51(71-53(77)42(62)29-37-14-12-11-13-15-37)60(84)69-48(32-49(74)75)58(82)67-45(28-33(2)3)55(79)63-36(7)52(76)66-46(30-38-16-20-40(72)21-17-38)56(80)64-43(24-26-87-8)54(78)70-50(34(4)5)59(83)68-47(31-39-18-22-41(73)23-19-39)57(81)65-44(61(85)86)25-27-88-9/h11-23,33-36,42-48,50-51,72-73H,10,24-32,62H2,1-9H3,(H,63,79)(H,64,80)(H,65,81)(H,66,76)(H,67,82)(H,68,83)(H,69,84)(H,70,78)(H,71,77)(H,74,75)(H,85,86)/f/h63-71,74,85H
InChI_3D1S/C61H88N10O15S2/c1-10-35(6)51(71-53(77)42(62)29-37-14-12-11-13-15-37)60(84)69-48(32-49(74)75)58(82)67-45(28-33(2)3)55(79)63-36(7)52(76)66-46(30-38-16-20-40(72)21-17-38)56(80)64-43(24-26-87-8)54(78)70-50(34(4)5)59(83)68-47(31-39-18-22-41(73)23-19-39)57(81)65-44(61(85)86)25-27-88-9/h11-23,33-36,42-48,50-51,72-73H,10,24-32,62H2,1-9H3,(H,63,79)(H,64,80)(H,65,81)(H,66,76)(H,67,82)(H,68,83)(H,69,84)(H,70,78)(H,71,77)(H,74,75)(H,85,86)/t35-,36-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
AuxInfo1/1/N:30,32,33,34,35,36,31,37,38,43,1,2,3,4,5,6,7,8,9,10,11,12,13,44,45,47,48,46,39,40,41,42,59,60,61,49,14,15,16,17,18,50,53,58,54,51,57,52,28,56,55,19,20,23,24,21,27,22,26,25,29,62,63,66,71,64,67,70,65,69,68,83,84,81,85,72,73,76,77,74,80,75,79,78,82,86,87,88/E:(2,3)(4,5)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(74,75)(85,86)/F:30,32,33,34,35,36,31,37,38,43,1,2,3,4,5,6,7,8,9,10,11,12,13,44,45,47,48,46,39,40,41,42,59,60,61,49,14,15,16,17,18,50,53,58,54,51,57,52,28,56,55,19,20,23,24,21,27,22,26,25,29,62,63,66,71,64,67,70,65,69,68,83,84,85,81,72,73,76,77,74,80,75,79,78,86,82,87,88/E:(2,3)(4,5)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;;;;;;;;;s14;s15;s16;s28;s30;;;;s44;s45;s19s31;s20s39;s21s40;s22s42;s23s44;s24s46;s25;s26;s27s41;s29s45;s32s33s46;s34s35s56;s36s43s55;s50;s24s49;s19s51;s25s52;s21s53;s22s54;s20s55;s23s56;s26s57;s27s58;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;s17;s18;s28;s29;s37s47;s38s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s83;s84;s85;s86;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0996,14.856,0;3.3646,14.856,0;-1.5952,19.4386,0;-2.4627,17.9361,0;5.0996,15.8612,0;3.3646,15.8612,0;-2.4657,19.9412,0;-3.3332,18.4387,0;0,2.0104,0;4.2321,14.3585,0;-1.5981,18.4386,0;4.2321,16.3689,0;-3.3391,19.4438,0;2.366,11.1085,0;0,5.0104,0;2.2321,12.6085,0;1.634,8.3764,0;1.366,14.8405,0;1.5,9.8764,0;.134,6.5104,0;.134,15.7065,0;1,16.9386,0;2.634,6.3764,0;1.866,19.4386,0;-3.866,6.5104,0;.634,12.1085,0;4.5,8.8764,0;5.5,9.8764,0;-1.7321,14.4745,0;-1.366,13.1085,0;-1.866,7.5104,0;5.6962,12.3405,0;5.866,18.4386,0;0,3.0104,0;4.2321,12.6085,0;-.7321,17.9386,0;1.634,6.3764,0;-2.866,6.5104,0;3.0981,13.8405,0;2.866,18.4386,0;3.5,9.8764,0;3.9641,13.3405,0;3.866,18.4386,0;1.5,11.6085,0;0,4.0104,0;3.2321,12.6085,0;1.634,7.3764,0;2.2321,14.3405,0;2.5,9.8764,0;-.866,6.5104,0;-.366,14.8405,0;.134,17.4386,0;1.866,18.4386,0;4.5,9.8764,0;-.866,13.9745,0;-1.866,6.5104,0;1,4.0104,0;1,10.7424,0;3.2321,11.6085,0;.634,7.3764,0;1.7321,13.4745,0;2.5,8.8764,0;-.866,5.5104,0;.5,14.3405,0;-.366,16.5726,0;1.866,17.4386,0;2.366,10.1085,0;.866,5.5104,0;1.7321,11.7424,0;.7679,8.8764,0;1.366,15.8405,0;1,9.0104,0;.634,5.6444,0;1.134,15.7065,0;1,15.9386,0;3.134,5.5104,0;1,19.9386,0;4.2321,17.3689,0;-4.2052,19.9438,0;3.134,7.2425,0;2.7321,19.9386,0;4.8301,12.8405,0;4.866,18.4386,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5322,14.6053,0;2.9319,14.6053,0;-1.1618,19.688,0;-2.4619,17.4361,0;5.5333,16.1099,0;2.9308,16.1099,0;-2.4642,20.4412,0;-3.7655,18.1874,0;-3.866,6.0104,0;-3.866,7.0104,0;-4.366,6.5104,0;.884,12.5415,0;.384,11.6755,0;.201,12.3585,0;4,8.8764,0;5,8.8764,0;4.5,8.3764,0;5.5,9.3764,0;5.5,10.3764,0;6,9.8764,0;-1.4821,14.9075,0;-1.9821,14.0415,0;-2.1651,14.7245,0;-.933,12.8585,0;-1.799,13.3585,0;-1.616,12.6755,0;-1.366,7.5104,0;-2.366,7.5104,0;-1.866,8.0104,0;5.4462,11.9075,0;5.9462,12.7735,0;6.1292,12.0905,0;5.866,17.9386,0;5.866,18.9386,0;6.366,18.4386,0;-.5,3.0104,0;.5,3.0104,0;4.2321,12.1085,0;4.7321,12.6085,0;-.4821,18.3716,0;-.9821,17.5056,0;1.134,6.3764,0;1.634,5.8764,0;-2.866,6.0104,0;-2.866,7.0104,0;2.8481,13.4075,0;3.3481,14.2735,0;2.866,18.9386,0;2.866,17.9386,0;3.5,9.3764,0;3.5,10.3764,0;3.7141,12.9075,0;4.2141,13.7735,0;3.866,17.9386,0;3.866,18.9386,0;1.75,12.0415,0;-.5,4.0104,0;3.2321,13.1085,0;2.134,7.3764,0;2.4821,14.7735,0;2.5,10.3764,0;-.866,7.0104,0;-.799,15.0905,0;.384,17.8716,0;1.366,18.4386,0;4.5,10.3764,0;-.433,13.7245,0;-1.866,6.0104,0;1.25,4.4434,0;1.25,3.5774,0;.5,10.7424,0;3.6651,11.3585,0;.384,7.8094,0;1.2321,13.4745,0;2.933,8.6264,0;-1.299,5.2604,0;.5,13.8405,0;-.866,16.5726,0;2.299,17.1886,0;4.6651,17.6189,0;-4.2052,20.4438,0;3.634,7.2425,0;2.7321,20.4386,0;
DuplicatesCHEMBL5188229_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188229_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188229_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188229_p0.sdf