CompChem-Database: details for selected entry

CHEMBL5194182_p7 (2536765)

FormulaC63H92N12O15S
MW1289.55
InChIKeyWXGDIUDVLZCNGA-PVNSFLOWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms184
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds186
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors14
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP1.14
logP4.4009
PSA478.78
MR342.094
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-694.52687
PM7_Total_Energy_ev-15826.78326
PM7_Electronic_Energy_ev-252382.88002
PM7_Dipole_Debye17.45778
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.277
PM7_LUMO_Energy_ev-0.635
PM7_COSMO_Area_square_ang1088.97
PM7_COSMO_Volue_cubic_ang1714.37
PM7_Electron_Affinity_ev0.635
PM7_Ionization_Energy_ev8.277
PM7_Energy_Gap_ev7.642
PM7_Global_Hardness_ev3.821
PM7_Global_Softness_ev0.26171159382360637
PM7_Chemical_Potential_ev-4.456
PM7_Electronigativity_ev4.456
PM7_Back_Donation_Energy_ev-0.95525
PM7_Electrophilicity_ev2.598264328709762
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-carbamoyl-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]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-azaniumyl-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoate
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)N)CCSC)Cc2ccc(cc2)O)C(C)C)CC(C)C)Cc3ccc(cc3)O)CC(=O)N)CC(C)C)CC(=O)[O-])C(C)CC)[NH3+]
Canonical_SMILESCSCC[C@@H](C(=O)N)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](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)CC(C)C)Cc1ccc(cc1)O
InChI1/C63H92N12O15S/c1-10-36(8)53(75-55(82)42(64)28-37-14-12-11-13-15-37)63(90)73-49(32-51(79)80)60(87)68-44(26-33(2)3)56(83)71-48(31-50(65)78)59(86)70-46(29-38-16-20-40(76)21-17-38)58(85)69-45(27-34(4)5)61(88)74-52(35(6)7)62(89)72-47(30-39-18-22-41(77)23-19-39)57(84)67-43(54(66)81)24-25-91-9/h11-23,33-36,42-49,52-53,76-77H,10,24-32,64H2,1-9H3,(H2,65,78)(H2,66,81)(H,67,84)(H,68,87)(H,69,85)(H,70,86)(H,71,83)(H,72,89)(H,73,90)(H,74,88)(H,75,82)(H,79,80)/f/h64,67-75H,65-66H2
InChI_3D1S/C63H92N12O15S/c1-10-36(8)53(75-55(82)42(64)28-37-14-12-11-13-15-37)63(90)73-49(32-51(79)80)60(87)68-44(26-33(2)3)56(83)71-48(31-50(65)78)59(86)70-46(29-38-16-20-40(76)21-17-38)58(85)69-45(27-34(4)5)61(88)74-52(35(6)7)62(89)72-47(30-39-18-22-41(77)23-19-39)57(84)67-43(54(66)81)24-25-91-9/h11-23,33-36,42-49,52-53,76-77H,10,24-32,64H2,1-9H3,(H2,65,78)(H2,66,81)(H,67,84)(H,68,87)(H,69,85)(H,70,86)(H,71,83)(H,72,89)(H,73,90)(H,74,88)(H,75,82)(H,79,80)/p+1/t36-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1
AuxInfo1/1/N:31,32,33,34,35,36,37,38,39,45,1,2,3,4,5,8,9,6,7,12,13,10,11,46,49,47,48,40,42,41,43,44,60,61,62,63,14,16,15,18,17,51,50,56,57,53,52,54,55,19,30,58,59,20,21,26,22,23,24,25,27,28,29,66,64,65,67,73,72,68,70,69,71,75,74,89,88,76,87,90,77,78,83,79,80,81,82,84,85,86,91/E:(2,3)(4,5)(6,7)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(79,80)/F:m/E:m/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNNNOOOOOOOOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;;;;;;;;;;s14;s15;s16;s19;s30;s31;;;;s46;s20s46;s21s40;s22s41;s23s42;s24s43;s25s44;s26s47;s27s48;s28;s29;s32s33s47;s34s35s48;s36s37s58;s38s45s59;s19;s20;s51;s22s50;s24s53;s28s52;s26s54;s29s55;s23s57;s25s56;s21s59;s27s58;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s17;s18;s30;s39s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s64;s65;s65;s66;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s88;s89;s66;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4641,11.2216,0;7.9666,12.0891,0;1.4874,8.6354,0;.6199,7.1329,0;5.9615,12.0921,0;7.464,12.9596,0;.6168,9.138,0;-.2507,7.6355,0;0,2.0104,0;7.4641,11.2245,0;1.4845,7.6354,0;6.4589,12.9656,0;-.2566,8.6406,0;6.866,4.5284,0;10.9641,10.3585,0;1,4.7604,0;8.9641,8.6264,0;4.732,5.7604,0;5.366,7.1264,0;2.634,6.3944,0;4.134,6.2604,0;6.9641,6.6264,0;7.5981,7.9925,0;2.5,4.8944,0;.634,7.3944,0;2.5,.8944,0;5.134,9.2604,0;4.134,10.2604,0;4.5981,4.5284,0;4.9641,3.1623,0;8.8301,6.1264,0;10.1962,6.4925,0;3.5,2.8944,0;13.9282,7.4925,0;0,3.7604,0;7.9641,10.3585,0;3,6.7604,0;6.366,5.3944,0;.634,6.3944,0;2.5,1.8944,0;11.3301,8.9925,0;4.134,8.2604,0;5.9641,4.8944,0;12.1962,8.4925,0;10.4641,9.4925,0;0,4.7604,0;8.4641,9.4925,0;3.866,6.2604,0;5.866,6.2604,0;1.634,6.3944,0;4.134,7.2604,0;6.4641,5.7604,0;8.4641,7.4925,0;2.5,3.8944,0;4.134,9.2604,0;5.4641,4.0284,0;9.3301,6.9925,0;2.5,2.8944,0;7.866,4.5284,0;10.4641,11.2245,0;-1,4.7604,0;9.9641,8.6264,0;4.366,7.1264,0;7.5981,8.9925,0;5,5.7604,0;1.634,5.3944,0;5.5981,6.2604,0;3.134,7.2604,0;1.5,3.8944,0;7.9641,6.6264,0;6.366,3.6623,0;11.9641,10.3585,0;1.5,5.6264,0;8.4641,7.7604,0;4.732,4.7604,0;5.866,7.9925,0;3.134,5.5284,0;3.2679,5.7604,0;6.4641,7.4925,0;6.732,7.4925,0;3.366,5.3944,0;1.5,7.8944,0;5.9589,13.8316,0;-1.1226,9.1406,0;-.2321,7.8944,0;13.0622,7.9925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2147,10.7882,0;8.4666,12.0884,0;1.9207,8.8848,0;.6206,6.6329,0;5.4615,12.0907,0;7.7153,13.3919,0;.6183,9.638,0;-.6829,7.3842,0;3,.8944,0;2.5,.3944,0;2,.8944,0;5.134,8.7604,0;5.134,9.7604,0;5.634,9.2604,0;4.634,10.2604,0;3.634,10.2604,0;4.134,10.7604,0;4.8481,4.9614,0;4.3481,4.0953,0;4.1651,4.7784,0;4.5311,3.4123,0;4.7141,2.7293,0;5.3971,2.9123,0;8.3971,6.3764,0;9.2631,5.8764,0;8.5801,5.6934,0;9.9462,6.0594,0;10.6292,6.2425,0;10.4462,6.9255,0;3.5,3.3944,0;3.5,2.3944,0;4,2.8944,0;14.1782,7.9255,0;13.6782,7.0594,0;14.3612,7.2425,0;.5,3.7604,0;-.5,3.7604,0;8.3971,10.6085,0;7.5311,10.1085,0;3.25,7.1934,0;2.75,6.3274,0;5.933,5.1444,0;6.799,5.6444,0;.634,5.8944,0;.134,6.3944,0;2,1.8944,0;3,1.8944,0;11.0801,8.5594,0;11.5801,9.4255,0;4.634,8.2604,0;3.634,8.2604,0;5.5311,5.1444,0;6.3971,4.6444,0;12.4462,8.9255,0;11.9462,8.0594,0;10.0311,9.7425,0;0,5.2604,0;8.8971,9.7425,0;3.616,5.8274,0;6.299,6.5104,0;1.634,6.8944,0;4.634,7.2604,0;6.8971,5.5104,0;8.7141,7.9255,0;3,3.8944,0;3.634,9.2604,0;5.8971,3.7784,0;9.5801,7.4255,0;2,2.8944,0;8.116,4.0953,0;8.116,4.9614,0;9.9641,11.2245,0;10.7141,11.6575,0;-1,4.2604,0;-1,5.2604,0;10.2141,8.1934,0;4.116,7.5594,0;7.1651,9.2425,0;5,5.2604,0;1.201,5.1444,0;5.5981,6.7604,0;2.884,7.6934,0;1.25,3.4614,0;8.2141,6.1934,0;5.4589,13.8316,0;-1.1226,9.6406,0;-1.5,4.7604,0;
DuplicatesCHEMBL5194182_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194182_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194182_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194182_p7.sdf