CompChem-Database: details for selected entry

CHEMBL5193111 (2535575)

FormulaC48H81NO13
MW880.17
InChIKeyUUAYRSVJUHPLJI-NVPREMTCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain16
Chiral_Centers5
ONatoms14
HB_Donor4
HB_Acceptor9
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP8.83
logP9.9705
PSA212.06
MR242.435
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-693.28245
PM7_Total_Energy_ev-11018.71228
PM7_Electronic_Energy_ev-157559.18809
PM7_Dipole_Debye1.16261
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.561
PM7_LUMO_Energy_ev0.008
PM7_COSMO_Area_square_ang769.2
PM7_COSMO_Volue_cubic_ang1218.14
PM7_Electron_Affinity_ev-0.008
PM7_Ionization_Energy_ev9.561
PM7_Energy_Gap_ev9.569
PM7_Global_Hardness_ev4.7845
PM7_Global_Softness_ev0.20900825582610513
PM7_Chemical_Potential_ev-4.7765
PM7_Electronigativity_ev4.7765
PM7_Back_Donation_Energy_ev-1.196125
PM7_Electrophilicity_ev2.3842566882641862
OPENEYE_Name4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(3-carboxypropanoyloxy)-5-[[(~{Z})-heptadec-8-enoyl]amino]-4-[(~{Z})-heptadec-8-enoyl]oxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-oxo-butanoic acid
SMILESC(=CCCCCCCCC)CCCCCCC(=O)NC1C(C(C(OC1OC(=O)CCC(=O)O)CO)OC(=O)CCC(=O)O)OC(=O)CCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/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=CCCCCCCCC)OC(=O)CCC(=O)O)CO
InChI1/C48H81NO13/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/h17-20,38,45-48,50H,3-16,21-37H2,1-2H3,(H,49,51)(H,52,53)(H,54,55)/f/h49,52,54H
InChI_3D1S/C48H81NO13/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/h17-20,38,45-48,50H,3-16,21-37H2,1-2H3,(H,49,51)(H,52,53)(H,54,55)/b19-17-,20-18-/t38-,45-,46-,47-,48+/m1/s1
AuxInfo1/1/N:16,17,29,30,37,38,45,46,47,48,41,42,33,34,20,21,3,4,1,2,18,19,31,32,39,40,43,44,35,36,22,26,23,24,25,27,28,14,5,6,7,9,8,10,11,13,12,15,49,59,50,51,57,52,58,54,53,55,56,61,60,62/E:(52,53)(54,55)/F:16,17,29,30,37,38,45,46,47,48,41,42,33,34,20,21,3,4,1,2,18,19,31,32,39,40,43,44,35,36,22,26,23,24,25,27,28,14,5,6,7,9,8,10,11,13,12,15,49,59,50,57,51,58,52,54,53,55,56,61,60,62/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s11;s12;s13;s11;;;s1;s2;s3;s4;s5;s6;s7;s8s23;s9;s10s24;s14;s16;s17;s18;s19;s20;s21;s22;s26;s29;s30;s31;s32;s33;s34;s35s39;s36s40;s37;s38;s41s45;s42s46;s5s11;d5;d6;d7;d8;d9;d10;s14s15;s6;s7;s28;s9s12;s8s13;s10s15;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s16;s16;s17;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s57;s58;s59;/rC:-4.5736,-7.2009,0;5.275,-7.6477,0;-5.5581,-7.3764,0;6.2599,-7.475,0;-2.1922,-.6184,0;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;-8.2797,-14.8992,0;11.3963,-13.6083,0;-4.2334,-6.2605,0;4.6329,-6.881,0;-5.8983,-8.3168,0;6.902,-8.2417,0;-2.5324,-1.5588,0;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;-7.9395,-13.9589,0;10.7543,-12.8417,0;-3.8932,-5.3202,0;3.9909,-6.1144,0;-6.2385,-9.2571,0;7.544,-9.0083,0;-2.8726,-2.4991,0;2.0647,-3.8144,0;-7.5993,-13.0185,0;10.1122,-12.075,0;-3.553,-4.3798,0;3.3488,-5.3477,0;-6.5787,-10.1975,0;8.1861,-9.775,0;-3.2128,-3.4395,0;2.7068,-4.581,0;-7.2591,-12.0782,0;9.4702,-11.3083,0;-6.9189,-11.1378,0;8.8281,-10.5417,0;-1.2077,-.4429,0;-2.8364,.1464,0;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;-4.2514,-7.5833,0;5.1035,-8.1174,0;-5.8802,-6.994,0;6.4314,-7.0053,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-7.8095,-15.0693,0;-8.7498,-14.7291,0;-8.4498,-15.3694,0;11.013,-13.9293,0;11.7797,-13.2873,0;11.7173,-13.9917,0;-3.7632,-6.4306,0;-4.7036,-6.0904,0;5.0163,-6.56,0;4.2496,-7.202,0;-5.4281,-8.4869,0;-6.3684,-8.1467,0;6.5187,-8.5627,0;7.2853,-7.9206,0;-3.0025,-1.3887,0;-2.0622,-1.7289,0;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;-8.4096,-13.7888,0;-7.4693,-14.129,0;11.1376,-12.5206,0;10.3709,-13.1627,0;-3.423,-5.4903,0;-4.3634,-5.1501,0;4.3742,-5.7933,0;3.6075,-6.4354,0;-5.7683,-9.4272,0;-6.7086,-9.087,0;7.1607,-9.3293,0;7.9274,-8.6873,0;-3.3428,-2.329,0;-2.4024,-2.6692,0;1.6814,-4.1354,0;2.4481,-3.4933,0;-8.0694,-12.8484,0;-7.1291,-13.1886,0;10.4956,-11.754,0;9.7289,-12.396,0;-3.0828,-4.5499,0;-4.0232,-4.2097,0;3.7322,-5.0267,0;2.9655,-5.6687,0;-6.1085,-10.3676,0;-7.0488,-10.0274,0;7.8028,-10.096,0;8.5694,-9.454,0;-3.683,-3.2694,0;-2.7426,-3.6096,0;2.3235,-4.902,0;3.0901,-4.26,0;-7.7292,-11.9081,0;-6.7889,-12.2483,0;9.8535,-10.9873,0;9.0868,-11.6293,0;-6.4487,-11.3079,0;-7.389,-10.9677,0;8.4448,-10.8627,0;9.2115,-10.2206,0;-.8856,-.8253,0;7.3227,-.1292,0;-7.3245,2.1104,0;1.4983,4.4674,0;
DuplicatesCHEMBL5193111
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193111.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193111.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193111.sdf