CompChem-Database: details for selected entry

CHEMBL5191555 (2533890)

FormulaC42H73NO13
MW800.04
InChIKeyQVTRQFBBHIVBDZ-JRYGXMEPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds129
Rotat_Bonds42
Unbranched_Chain13
Chiral_Centers5
ONatoms14
HB_Donor4
HB_Acceptor9
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.99
logP8.0779
PSA212.06
MR214.541
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-703.13887
PM7_Total_Energy_ev-10174.53203
PM7_Electronic_Energy_ev-123542.93945
PM7_Dipole_Debye1.31865
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.957
PM7_LUMO_Energy_ev-0.012
PM7_COSMO_Area_square_ang808.11
PM7_COSMO_Volue_cubic_ang1060.96
PM7_Electron_Affinity_ev0.012
PM7_Ionization_Energy_ev9.957
PM7_Energy_Gap_ev9.945
PM7_Global_Hardness_ev4.9725
PM7_Global_Softness_ev0.20110608345902464
PM7_Chemical_Potential_ev-4.9845
PM7_Electronigativity_ev4.9845
PM7_Back_Donation_Energy_ev-1.243125
PM7_Electrophilicity_ev2.498264479638009
OPENEYE_Name4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(3-carboxypropanoyloxy)-2-(hydroxymethyl)-5-(tetradecanoylamino)-4-tetradecanoyloxy-tetrahydropyran-3-yl]oxy-4-oxo-butanoic acid
SMILESC(=O)(CCCCCCCCCCCCC)NC1C(C(C(OC1OC(=O)CCC(=O)O)CO)OC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]([C@H]([C@@H]1OC(=O)CCCCCCCCCCCCC)OC(=O)CCC(=O)O)CO
InChI1/C42H73NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(45)43-39-41(55-36(50)26-24-22-20-18-16-14-12-10-8-6-4-2)40(54-37(51)29-27-34(46)47)32(31-44)53-42(39)56-38(52)30-28-35(48)49/h32,39-42,44H,3-31H2,1-2H3,(H,43,45)(H,46,47)(H,48,49)/f/h43,46,48H
InChI_3D1S/C42H73NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(45)43-39-41(55-36(50)26-24-22-20-18-16-14-12-10-8-6-4-2)40(54-37(51)29-27-34(46)47)32(31-44)53-42(39)56-38(52)30-28-35(48)49/h32,39-42,44H,3-31H2,1-2H3,(H,43,45)(H,46,47)(H,48,49)/t32-,39-,40-,41-,42+/m1/s1
AuxInfo1/1/N:12,13,21,22,25,26,29,30,33,34,37,38,41,42,39,40,35,36,31,32,27,28,23,24,14,18,15,16,17,19,20,10,1,2,3,5,4,6,7,9,8,11,43,53,44,45,51,46,52,48,47,49,50,55,54,56/E:(46,47)(48,49)/F:12,13,21,22,25,26,29,30,33,34,37,38,41,42,39,40,35,36,31,32,27,28,23,24,14,18,15,16,17,19,20,10,1,2,3,5,4,6,7,9,8,11,43,53,44,51,45,52,46,48,47,49,50,55,54,56/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;;;s1;s2;s3;s4s15;s5;s6s16;s10;s12;s13;s14;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s39;s38s40;s1s7;d1;d2;d3;d4;d5;d6;s10s11;s2;s3;s20;s5s8;s4s9;s6s11;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;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;s51;s52;s53;/rC:-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;-6.8699,-13.5483,0;9.1273,-12.2477,0;-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;-6.5297,-12.6079,0;8.4852,-11.481,0;-3.1277,-3.2044,0;2.0647,-3.8144,0;-6.1895,-11.6675,0;7.8432,-10.7144,0;-3.4679,-4.1447,0;2.7068,-4.581,0;-5.8493,-10.7272,0;7.2011,-9.9477,0;-3.8081,-5.0851,0;3.3488,-5.3477,0;-5.5091,-9.7868,0;6.5591,-9.181,0;-4.1483,-6.0254,0;3.9909,-6.1144,0;-5.1689,-8.8465,0;5.917,-8.4144,0;-4.4885,-6.9658,0;4.6329,-6.881,0;-4.8287,-7.9061,0;5.275,-7.6477,0;-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;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-7.3401,-13.3782,0;-6.3998,-13.7184,0;-7.04,-14.0184,0;8.7439,-12.5687,0;9.5106,-11.9267,0;9.4483,-12.631,0;-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;-6.0596,-12.778,0;-6.9999,-12.4378,0;8.8685,-11.16,0;8.1019,-11.802,0;-2.6575,-3.3745,0;-3.5979,-3.0343,0;1.6814,-4.1354,0;2.4481,-3.4933,0;-5.7194,-11.8376,0;-6.6597,-11.4974,0;8.2265,-10.3933,0;7.4598,-11.0354,0;-2.9978,-4.3148,0;-3.9381,-3.9746,0;2.3235,-4.902,0;3.0901,-4.26,0;-5.3792,-10.8973,0;-6.3195,-10.5571,0;7.5844,-9.6267,0;6.8178,-10.2687,0;-3.338,-5.2552,0;-4.2783,-4.915,0;2.9655,-5.6687,0;3.7322,-5.0267,0;-5.039,-9.9569,0;-5.9793,-9.6167,0;6.9424,-8.86,0;6.1757,-9.502,0;-3.6782,-6.1955,0;-4.6185,-5.8553,0;3.6075,-6.4354,0;4.3742,-5.7933,0;-4.6988,-9.0166,0;-5.6391,-8.6764,0;6.3004,-8.0933,0;5.5337,-8.7354,0;-4.9587,-6.7957,0;-4.0184,-7.1359,0;4.2496,-7.202,0;5.0163,-6.56,0;-4.3586,-8.0762,0;-5.2989,-7.736,0;5.6583,-7.3267,0;4.8916,-7.9687,0;-1.1407,-1.5305,0;7.3227,-.1292,0;-7.3245,2.1104,0;1.4983,4.4674,0;
DuplicatesCHEMBL5191555
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191555.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191555.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191555.sdf