CompChem-Database: details for selected entry

CHEMBL5194182_p0 (2536764)

FormulaC63H92N12O15S
MW1289.55
InChIKeyWXGDIUDVLZCNGA-XPYLHRFWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds185
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.43
logP5.818
PSA477.16
MR340.836
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-715.96126
PM7_Total_Energy_ev-15827.75047
PM7_Electronic_Energy_ev-253930.77119
PM7_Dipole_Debye8.95727
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.383
PM7_LUMO_Energy_ev-0.227
PM7_COSMO_Area_square_ang1088.22
PM7_COSMO_Volue_cubic_ang1703.04
PM7_Electron_Affinity_ev0.227
PM7_Ionization_Energy_ev8.383
PM7_Energy_Gap_ev8.156
PM7_Global_Hardness_ev4.078
PM7_Global_Softness_ev0.24521824423737126
PM7_Chemical_Potential_ev-4.305
PM7_Electronigativity_ev4.305
PM7_Back_Donation_Energy_ev-1.0195
PM7_Electrophilicity_ev2.272317925453654
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-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]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)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)N
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)N)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/h67-75,79H,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)/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:31,32,33,34,35,36,37,38,39,45,1,2,3,4,5,8,9,6,7,12,13,10,11,46,49,47,48,40,42,41,43,44,60,61,62,63,14,16,15,18,17,51,50,56,57,53,52,54,55,19,30,58,59,20,21,26,22,23,24,25,27,28,29,66,64,65,67,73,72,68,70,69,71,75,74,89,88,76,90,87,77,78,83,79,80,81,82,84,85,86,91/E:(2,3)(4,5)(6,7)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s90;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.8661,12.5075,0;-11.3635,13.375,0;-4.0015,12.0258,0;-2.2665,12.0258,0;-13.3687,13.378,0;-11.8661,14.2455,0;-4.0015,13.031,0;-2.2665,13.031,0;0,2.0104,0;-11.866,12.5104,0;-3.134,11.5283,0;-12.8712,14.2515,0;-3.134,13.5387,0;-6,6.2783,0;-12.866,9.0463,0;0,5.0104,0;-10.366,9.9123,0;-5.134,9.7783,0;-5,8.2783,0;-3.366,6.6444,0;-3.5,8.1444,0;-7.634,10.6444,0;-9.134,10.7783,0;-1.866,6.5104,0;-3.366,3.6444,0;2.134,6.5104,0;-.5,9.1444,0;.5,8.1444,0;-7.634,12.6444,0;-6.634,13.6444,0;-8.134,8.7783,0;-9.134,7.7783,0;.134,5.5104,0;-11.866,5.0463,0;0,3.0104,0;-11.366,11.6444,0;-3.134,9.7783,0;-5,6.2783,0;-3.366,4.6444,0;1.134,6.5104,0;-11.866,8.0463,0;-1.5,8.1444,0;-6.634,11.6444,0;-11.866,7.0463,0;-11.866,9.0463,0;0,4.0104,0;-10.866,10.7783,0;-4.134,9.7783,0;-5,7.2783,0;-3.366,5.6444,0;-2.5,8.1444,0;-6.634,10.6444,0;-9.134,9.7783,0;-.866,6.5104,0;-.5,8.1444,0;-6.634,12.6444,0;-9.134,8.7783,0;.134,6.5104,0;-6.5,5.4123,0;-13.366,9.9123,0;1,4.0104,0;-10.866,9.0463,0;-4.134,8.7783,0;-10,11.2783,0;-4,7.2783,0;-2.366,5.6444,0;-5.634,10.6444,0;-2.5,7.1444,0;-.866,5.5104,0;-8.134,9.7783,0;-6.5,7.1444,0;-13.366,8.1803,0;.866,5.5104,0;-9.366,9.9123,0;-5.634,8.9123,0;-5.866,8.7783,0;-4.2321,7.1444,0;-4,9.0104,0;-8.134,11.5104,0;-8.268,11.2783,0;-2.366,7.3764,0;-2.5,3.1444,0;-13.3712,15.1175,0;-3.134,14.5387,0;-4.2321,3.1444,0;-11.866,6.0463,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-13.1154,12.0741,0;-10.8635,13.3743,0;-4.4341,11.7752,0;-1.8338,11.7752,0;-13.8687,13.3765,0;-11.6148,14.6778,0;-4.4352,13.2798,0;-1.8327,13.2798,0;2.134,6.0104,0;2.134,7.0104,0;2.634,6.5104,0;-1,9.1444,0;0,9.1444,0;-.5,9.6444,0;.5,8.6444,0;1,8.1444,0;.5,7.6444,0;-7.634,13.1444,0;-7.634,12.1444,0;-8.134,12.6444,0;-7.134,13.6444,0;-6.134,13.6444,0;-6.634,14.1444,0;-8.134,9.2783,0;-8.134,8.2783,0;-7.634,8.7783,0;-8.634,7.7783,0;-9.634,7.7783,0;-9.134,7.2783,0;-.366,5.5104,0;.634,5.5104,0;.134,5.0104,0;-11.366,5.0463,0;-12.366,5.0463,0;-11.866,4.5463,0;.5,3.0104,0;-.5,3.0104,0;-11.799,11.3944,0;-10.933,11.8944,0;-2.634,9.7783,0;-3.134,9.2783,0;-4.5,6.2783,0;-5,5.7783,0;-3.866,4.6444,0;-2.866,4.6444,0;1.134,7.0104,0;1.134,6.0104,0;-12.366,8.0463,0;-11.366,8.0463,0;-1.5,8.6444,0;-1.5,7.6444,0;-7.134,11.6444,0;-6.134,11.6444,0;-11.366,7.0463,0;-12.366,7.0463,0;-11.866,9.5463,0;-.5,4.0104,0;-11.299,10.5283,0;-4.134,10.2783,0;-5.5,7.2783,0;-3.866,5.6444,0;-2.5,8.6444,0;-6.634,10.1444,0;-9.634,9.7783,0;-.866,7.0104,0;-.5,7.6444,0;-6.134,12.6444,0;-9.634,8.7783,0;.134,7.0104,0;-6.25,4.9793,0;-7,5.4123,0;-13.116,10.3453,0;-13.866,9.9123,0;1.25,3.5774,0;1.25,4.4434,0;-10.616,8.6133,0;-3.701,8.5283,0;-10,11.7783,0;-3.75,6.8453,0;-2.116,5.2114,0;-5.384,11.0774,0;-2.067,6.8944,0;-1.299,5.2604,0;-7.884,9.3453,0;-13.8712,15.1175,0;-3.567,14.7887,0;-4.2321,2.6444,0;
DuplicatesCHEMBL5194182_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194182_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194182_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194182_p0.sdf