CompChem-Database: details for selected entry

CHEMBL5185312_p7 (2527084)

FormulaC49H85N5O8
MW872.24
InChIKeyYHJUVMRVDHZTGK-LIJSNRDYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms62
Number_Rings2
Number_Bonds149
Rotat_Bonds35
Unbranched_Chain10
Chiral_Centers9
ONatoms13
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors8
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.4
logP6.2593
PSA159.02
MR255.394
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-421.2498
PM7_Total_Energy_ev-10461.84626
PM7_Electronic_Energy_ev-157534.08101
PM7_Dipole_Debye8.14403
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.8
PM7_LUMO_Energy_ev0.088
PM7_COSMO_Area_square_ang786.45
PM7_COSMO_Volue_cubic_ang1177.89
PM7_Electron_Affinity_ev-0.088
PM7_Ionization_Energy_ev7.8
PM7_Energy_Gap_ev7.888
PM7_Global_Hardness_ev3.944
PM7_Global_Softness_ev0.2535496957403651
PM7_Chemical_Potential_ev-3.856
PM7_Electronigativity_ev3.856
PM7_Back_Donation_Energy_ev-0.986
PM7_Electrophilicity_ev1.8849817444219068
OPENEYE_Name(2~{S})-2-[[(2~{R},3~{R})-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[(~{R})-decyl(methyl)ammonio]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoate
SMILESc1ccc(cc1)CC(C(=O)[O-])NC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)CCCCCCCCCC)C)OC)OC
Canonical_SMILESCCCCCCCCCC[N@H+]([C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C)C
InChI1/C49H85N5O8/c1-13-15-16-17-18-19-20-24-29-52(9)43(34(5)6)47(57)51-42(33(3)4)48(58)53(10)44(35(7)14-2)40(61-11)32-41(55)54-30-25-28-39(54)45(62-12)36(8)46(56)50-38(49(59)60)31-37-26-22-21-23-27-37/h21-23,26-27,33-36,38-40,42-45H,13-20,24-25,28-32H2,1-12H3,(H,50,56)(H,51,57)(H,59,60)/f/h50-52H
InChI_3D1S/C49H85N5O8/c1-13-15-16-17-18-19-20-24-29-52(9)43(34(5)6)47(57)51-42(33(3)4)48(58)53(10)44(35(7)14-2)40(61-11)32-41(55)54-30-25-28-39(54)45(62-12)36(8)46(56)50-38(49(59)60)31-37-26-22-21-23-27-37/h21-23,26-27,33-36,38-40,42-45H,13-20,24-25,28-32H2,1-12H3,(H,50,56)(H,51,57)(H,59,60)/p+1/t35-,36+,38-,39-,40+,42-,43-,44-,45+/m0/s1
AuxInfo1/1/N:16,17,21,22,19,20,23,18,25,24,27,26,30,31,32,33,34,35,36,37,1,2,3,38,12,4,5,13,39,14,28,29,46,45,47,40,6,43,15,49,7,42,41,48,44,8,9,10,11,52,51,54,53,50,55,56,57,58,59,60,62,61/E:(3,4)(5,6)(22,23)(26,27)(59,60)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;;;;;;;;;;;;;s6;s7;s16;s17;s30;s32;s33;s34;s35;s36;s37;s38;s8s18;s9;s10;s11s28;s15s40;s19s20s41;s21s22s42;s23s31;s47;s29s48;s7s14s15;s9s42;s8s43;s10s24s48;s25s39s41;d7;d8;d9;d10;d11;s11;s26s44;s27s49;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s51;s52;s54;/rC:4.8268,8.7513,0;5.3284,7.8862,0;3.8268,8.7553,0;4.8249,7.0162,0;3.3233,7.8853,0;3.8198,7.0113,0;.4981,3.2926,0;2.8161,3.5483,0;-2.4745,8.8861,0;-2.1049,6.5207,0;1.9524,5.7812,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-11.5105,15.2384,0;-4.7026,6.2847,0;3.1806,2.1819,0;-4.7068,9.0167,0;-4.3387,7.6512,0;-.2407,7.7556,0;-.6089,9.121,0;-3.4677,4.4205,0;-.6036,5.6569,0;-2.344,11.1184,0;3.5452,.8154,0;-2.2328,2.5564,0;3.3188,6.1458,0;-.3687,3.7913,0;-10.6437,14.7397,0;-3.8358,5.786,0;-9.777,14.241,0;-8.9102,13.7423,0;-8.0434,13.2437,0;-7.1766,12.745,0;-6.3098,12.2463,0;-5.443,11.7476,0;-4.5762,11.249,0;-3.7094,10.7503,0;2.3151,2.6828,0;-3.3413,9.3848,0;-1.6062,7.3875,0;2.8179,5.2803,0;1.8142,1.8173,0;-3.84,8.518,0;-1.1075,8.2543,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;.5008,1.5426,0;-2.473,7.8861,0;2.317,4.4148,0;-1.6036,5.6554,0;-2.8426,10.2516,0;1.3634,3.7939,0;3.8161,3.5472,0;-1.6093,9.3875,0;-3.1049,6.5191,0;1.9535,6.7812,0;1.0859,5.2822,0;2.6797,1.3164,0;-1.7341,3.4232,0;5.0773,9.184,0;5.8284,7.8864,0;3.5779,9.1889,0;5.0757,6.5836,0;2.8233,7.8873,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-11.7599,14.805,0;-11.2612,15.6718,0;-11.9439,15.4877,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;-4.9561,8.5833,0;-4.4574,9.4501,0;-5.1402,9.266,0;-3.9053,7.4019,0;-4.7721,7.9006,0;-4.588,7.2178,0;-.4901,7.3222,0;.0086,8.189,0;.1926,7.5062,0;-1.0423,9.3704,0;-.1755,8.8717,0;-.3595,9.5544,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-.6028,5.1569,0;-.6043,6.1569,0;-.1036,5.6577,0;-2.7774,11.3677,0;-1.9106,10.8691,0;-2.0946,11.5518,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;3.7516,5.8954,0;2.8861,6.3963,0;-.618,3.3579,0;-.1193,4.2247,0;-10.3944,15.1731,0;-10.8931,14.3063,0;-4.0852,5.3526,0;-3.5865,6.2194,0;-9.5276,14.6744,0;-10.0263,13.8076,0;-8.6608,14.1757,0;-9.1595,13.3089,0;-8.2927,12.8103,0;-7.794,13.677,0;-7.4259,12.3116,0;-6.9272,13.1784,0;-6.0605,12.6797,0;-6.5591,11.8129,0;-5.1937,12.181,0;-5.6923,11.3142,0;-4.3269,11.6823,0;-4.8256,10.8156,0;-3.4601,11.1837,0;-3.9588,10.3169,0;1.8824,2.9332,0;-3.7747,9.6342,0;-1.1728,7.1381,0;3.2507,5.0299,0;1.3815,2.0678,0;-3.4066,8.2687,0;-1.5409,8.5036,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;-2.9056,7.6355,0;1.817,4.4154,0;-2.4092,10.0023,0;
DuplicatesCHEMBL5185312_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185312_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185312_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185312_p7.sdf