CompChem-Database: details for selected entry

CHEMBL5198865 (2541812)

FormulaC48H77NO13
MW876.14
InChIKeyQJLKKEIUZTVIAT-NVPREMTCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds139
Rotat_Bonds44
Unbranched_Chain16
Chiral_Centers5
ONatoms14
HB_Donor4
HB_Acceptor9
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.52
logP9.5225
PSA212.06
MR241.487
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-635.46239
PM7_Total_Energy_ev-10963.04544
PM7_Electronic_Energy_ev-150256.68679
PM7_Dipole_Debye1.05723
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.524
PM7_LUMO_Energy_ev0.004
PM7_COSMO_Area_square_ang807.08
PM7_COSMO_Volue_cubic_ang1202.26
PM7_Electron_Affinity_ev-0.004
PM7_Ionization_Energy_ev9.524
PM7_Energy_Gap_ev9.528
PM7_Global_Hardness_ev4.764
PM7_Global_Softness_ev0.20990764063811923
PM7_Chemical_Potential_ev-4.76
PM7_Electronigativity_ev4.76
PM7_Back_Donation_Energy_ev-1.191
PM7_Electrophilicity_ev2.378001679261125
OPENEYE_Name4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(3-carboxypropanoyloxy)-5-[[(8~{Z},11~{Z})-heptadeca-8,11-dienoyl]amino]-4-[(8~{Z},11~{Z})-heptadeca-8,11-dienoyl]oxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-oxo-butanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCC(=O)NC1C(C(C(OC1OC(=O)CCC(=O)O)CO)OC(=O)CCC(=O)O)OC(=O)CCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCC(=O)N[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]([C@H]([C@@H]1OC(=O)CCCCCC/C=CC/C=CCCCCC)OC(=O)CCC(=O)O)CO
InChI1/C48H77NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(51)49-45-47(61-42(56)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46(60-43(57)35-33-40(52)53)38(37-50)59-48(45)62-44(58)36-34-41(54)55/h11-14,17-20,38,45-48,50H,3-10,15-16,21-37H2,1-2H3,(H,49,51)(H,52,53)(H,54,55)/f/h49,52,54H
InChI_3D1S/C48H77NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(51)49-45-47(61-42(56)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46(60-43(57)35-33-40(52)53)38(37-50)59-48(45)62-44(58)36-34-41(54)55/h11-14,17-20,38,45-48,50H,3-10,15-16,21-37H2,1-2H3,(H,49,51)(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-/t38-,45-,46-,47-,48+/m1/s1
AuxInfo1/1/N:20,21,35,36,43,44,37,38,24,25,5,6,1,2,22,23,3,4,7,8,26,27,39,40,45,46,47,48,41,42,28,32,29,30,31,33,34,18,9,10,11,13,12,14,15,17,16,19,49,59,50,51,57,52,58,54,53,55,56,61,60,62/E:(52,53)(54,55)/F:20,21,35,36,43,44,37,38,24,25,5,6,1,2,22,23,3,4,7,8,26,27,39,40,45,46,47,48,41,42,28,32,29,30,31,33,34,18,9,10,11,13,12,14,15,17,16,19,49,59,50,57,51,58,52,54,53,55,56,61,60,62/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;;;s15;s16;s17;s15;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12s29;s13;s14s30;s18;s20;s21;s24;s25;s26;s27;s28;s32;s35s37;s36s38;s39;s40;s41s45;s42s46;s9s15;d9;d10;d11;d12;d13;d14;s18s19;s10;s11;s34;s13s16;s12s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s57;s58;s59;/rC:-6.4936,-9.9624,0;7.544,-9.0083,0;-5.8132,-8.0817,0;6.2599,-7.475,0;-7.4781,-10.1379,0;8.529,-8.8356,0;-4.8287,-7.9061,0;5.275,-7.6477,0;-2.4473,-1.3237,0;6.1882,.5511,0;-6.188,1.4335,0;3.2333,.0331,0;.7807,-2.281,0;-3.2346,1.9602,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-9.1791,-14.8397,0;11.7392,-12.669,0;-6.1534,-9.022,0;6.902,-8.2417,0;-7.8183,-11.0783,0;9.1711,-9.6023,0;-4.4885,-6.9658,0;4.6329,-6.881,0;-2.7875,-2.264,0;5.2032,.3784,0;-5.2035,1.609,0;4.2182,.2057,0;1.4227,-3.0477,0;-4.2191,1.7846,0;1.4725,3.1448,0;-8.8389,-13.8994,0;11.0972,-11.9023,0;-8.1585,-12.0187,0;9.8131,-10.369,0;-4.1483,-6.0254,0;3.9909,-6.1144,0;-3.1277,-3.2044,0;2.0647,-3.8144,0;-8.4987,-12.959,0;10.4552,-11.1356,0;-3.8081,-5.0851,0;3.3488,-5.3477,0;-3.4679,-4.1447,0;2.7068,-4.581,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;6.5311,1.4905,0;-6.5282,.4931,0;2.8903,-.9063,0;-.2043,-2.4537,0;-2.8944,2.9006,0;0,2.0104,0;6.8302,-.2155,0;-6.8323,2.1982,0;1.8182,4.0831,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-6.1715,-10.3448,0;7.3726,-9.478,0;-6.1353,-7.6993,0;6.4314,-7.0053,0;-7.8002,-9.7555,0;8.7005,-8.366,0;-4.5066,-8.2885,0;5.1035,-8.1174,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-8.7089,-15.0098,0;-9.6493,-14.6696,0;-9.3492,-15.3099,0;11.3559,-12.99,0;12.1226,-12.3479,0;12.0603,-13.0523,0;-6.6236,-8.8519,0;-5.6832,-9.1921,0;7.2853,-7.9206,0;6.5187,-8.5627,0;-7.3481,-11.2484,0;-8.2885,-10.9082,0;8.7877,-9.9233,0;9.5544,-9.2813,0;-4.9587,-6.7957,0;-4.0184,-7.1359,0;5.0163,-6.56,0;4.2496,-7.202,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;5.1169,.8709,0;5.2896,-.114,0;-5.1157,1.1168,0;-5.2913,2.1013,0;4.3046,-.2867,0;4.1319,.6982,0;1.0394,-3.3687,0;1.806,-2.7267,0;-4.3069,2.2769,0;-4.1313,1.2924,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.3091,-13.7293,0;-8.3687,-14.0695,0;11.4805,-11.5813,0;10.7139,-12.2233,0;-7.6883,-12.1888,0;-8.6287,-11.8486,0;9.4298,-10.69,0;10.1964,-10.0479,0;-3.6782,-6.1955,0;-4.6185,-5.8553,0;4.3742,-5.7933,0;3.6075,-6.4354,0;-3.5979,-3.0343,0;-2.6575,-3.3745,0;1.6814,-4.1354,0;2.4481,-3.4933,0;-8.9689,-12.7889,0;-8.0285,-13.1291,0;10.8385,-10.8146,0;10.0718,-11.4567,0;-3.338,-5.2552,0;-4.2783,-4.915,0;3.7322,-5.0267,0;2.9655,-5.6687,0;-3.9381,-3.9746,0;-2.9977,-4.3148,0;2.3235,-4.902,0;3.0901,-4.26,0;-1.1407,-1.5305,0;7.3227,-.1292,0;-7.3245,2.1104,0;1.4983,4.4674,0;
DuplicatesCHEMBL5198865
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198865.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198865.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198865.sdf