CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195680 (2538411)

Formula C₄₁H₆₂O₁₅

MW 794.93

InChIKey OFEHNAGHZZIPIM-SSTUQHAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 56

Number_Rings 3

Number_Bonds 120

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.88

logP 5.6675

PSA 196.49

MR 203.363

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -708.38242

PM7_Total_Energy_ev -10305.29729

PM7_Electronic_Energy_ev -137112.71599

PM7_Dipole_Debye 2.81229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 703.7

PM7_COSMO_Volue_cubic_ang 1023.23

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 2.589438888888889

OPENEYE_Name (1~{S},4~{a}~{S},7~{a}~{S})-7-(3-methylbutanoyloxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-tris(3-methylbutanoyloxy)-6-(3-methylbutanoyloxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

SMILES C1=C(C2C(C1)C(=COC2OC3C(C(C(C(O3)COC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)C(=O)O)COC(=O)CC(C)C

Canonical_SMILES CC(CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](COC(=O)CC(C)C)[C@H]([C@@H]([C@H]1OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)C

InChI 1/C41H62O15/c1-21(2)13-30(42)49-18-26-11-12-27-28(39(47)48)19-51-40(35(26)27)56-41-38(55-34(46)17-25(9)10)37(54-33(45)16-24(7)8)36(53-32(44)15-23(5)6)29(52-41)20-50-31(43)14-22(3)4/h11,19,21-25,27,29,35-38,40-41H,12-18,20H2,1-10H3,(H,47,48)/f/h47H

InChI_3D 1S/C41H62O15/c1-21(2)13-30(42)49-18-26-11-12-27-28(39(47)48)19-51-40(35(26)27)56-41-38(55-34(46)17-25(9)10)37(54-33(45)16-24(7)8)36(53-32(44)15-23(5)6)29(52-41)20-50-31(43)14-22(3)4/h11,19,21-25,27,29,35-38,40-41H,12-18,20H2,1-10H3,(H,47,48)/t27-,29-,35-,36-,37+,38-,40+,41+/m1/s1

AuxInfo 1/1/N:26,27,28,29,22,23,20,21,24,25,1,11,34,35,32,31,33,30,2,36,40,41,38,37,39,4,12,3,17,9,10,7,6,8,13,15,14,16,5,18,19,46,47,44,43,45,42,50,54,55,48,49,52,51,53,56/E:(1,2)(3,4)(5,6)(7,8)(9,10)(47,48)/F:26,27,28,29,22,23,20,21,24,25,1,11,34,35,32,31,33,30,2,36,40,41,38,37,39,4,12,3,17,9,10,7,6,8,13,15,14,16,5,18,19,46,47,44,43,45,50,42,54,55,48,49,52,51,53,56/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;;s1;s3s11;s4s12;;s14;s14;s15;s13;s16;;;;;;;;;;;s4;s6;s7;s8;s9;s10;s17;s20s21s31;s22s23s32;s24s25s33;s26s27s34;s28s29s35;d5;d6;d7;d8;d9;d10;s2s18;s17s19;s5;s6s14;s7s15;s8s16;s9s30;s10s36;s18s19;s1;s2;s11;s11;s12;s13;s14;s15;s16;s17;s18;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;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s50;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;-3.6567,-4.9927,0;-1.2215,-7.3177,0;-2.8679,-1.7142,0;4.2899,-3.4285,0;.4728,-7.1876,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;-5.4495,-3.6562,0;-6.6099,-4.4646,0;-1.7525,-9.4898,0;-3.162,-9.6056,0;-4.4879,-.173,0;-3.8872,1.1073,0;5.8589,-5.0217,0;5.2168,-6.2817,0;2.0883,-8.7336,0;1.4838,-10.0121,0;3.0028,-2.2695,0;-4.6411,-4.8166,0;-1.8683,-8.0803,0;-3.2077,-.7737,0;4.5988,-4.3796,0;.8098,-8.1291,0;.7827,-5.4835,0;-5.6255,-4.6406,0;-2.5152,-8.843,0;-3.5474,.1668,0;4.9078,-5.3306,0;1.1468,-9.0706,0;1.734,2.0079,0;-3.317,-5.9332,0;-.2376,-7.4966,0;-3.5125,-2.4787,0;4.959,-2.6854,0;-.511,-7.0087,0;0,-1.0058,0;.455,-3.5369,0;.002,2.0079,0;-3.0121,-4.2282,0;-1.5585,-6.3762,0;-1.8835,-1.8903,0;3.3117,-3.2205,0;1.1197,-6.425,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;-4.9573,-3.7442,0;-5.9417,-3.5682,0;-5.3615,-3.164,0;-6.6979,-4.9568,0;-6.5219,-3.9724,0;-7.1021,-4.3766,0;-1.4291,-9.1085,0;-2.076,-9.8711,0;-1.3712,-9.8132,0;-2.7807,-9.929,0;-3.5433,-9.2822,0;-3.4854,-9.9869,0;-4.318,-.6432,0;-4.6578,.2973,0;-4.9582,-.3429,0;-4.3574,.9374,0;-3.4169,1.2772,0;-4.057,1.5775,0;5.7044,-4.5461,0;6.0134,-5.4972,0;6.3344,-4.8672,0;5.6923,-6.1272,0;4.7413,-6.4362,0;5.3713,-6.7573,0;1.9198,-8.2629,0;2.2568,-9.2044,0;2.5591,-8.5651,0;1.9546,-9.8436,0;1.0131,-10.1806,0;1.6523,-10.4829,0;3.4783,-2.115,0;2.5272,-2.424,0;-4.5531,-4.3244,0;-4.7291,-5.3088,0;-2.2496,-7.7569,0;-1.487,-8.4038,0;-2.7374,-.6039,0;-3.6779,-.9436,0;5.0744,-4.2251,0;4.1233,-4.5341,0;1.2806,-7.9606,0;.3391,-8.2976,0;1.2535,-5.315,0;.3119,-5.652,0;-5.7135,-5.1328,0;-2.8965,-8.5195,0;-3.0772,.3367,0;4.4323,-5.4851,0;.6761,-9.2391,0;.002,2.5079,0;

Duplicates CHEMBL5195680

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195680.sdf

Formula	C₄₁H₆₂O₁₅
MW	794.93
InChIKey	OFEHNAGHZZIPIM-SSTUQHAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	56
Number_Rings	3
Number_Bonds	120
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.88
logP	5.6675
PSA	196.49
MR	203.363
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-708.38242
PM7_Total_Energy_ev	-10305.29729
PM7_Electronic_Energy_ev	-137112.71599
PM7_Dipole_Debye	2.81229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	703.7
PM7_COSMO_Volue_cubic_ang	1023.23
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	2.589438888888889
OPENEYE_Name	(1~{S},4~{a}~{S},7~{a}~{S})-7-(3-methylbutanoyloxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-tris(3-methylbutanoyloxy)-6-(3-methylbutanoyloxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILES	C1=C(C2C(C1)C(=COC2OC3C(C(C(C(O3)COC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)C(=O)O)COC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](COC(=O)CC(C)C)[C@H]([C@@H]([C@H]1OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)C
InChI	1/C41H62O15/c1-21(2)13-30(42)49-18-26-11-12-27-28(39(47)48)19-51-40(35(26)27)56-41-38(55-34(46)17-25(9)10)37(54-33(45)16-24(7)8)36(53-32(44)15-23(5)6)29(52-41)20-50-31(43)14-22(3)4/h11,19,21-25,27,29,35-38,40-41H,12-18,20H2,1-10H3,(H,47,48)/f/h47H
InChI_3D	1S/C41H62O15/c1-21(2)13-30(42)49-18-26-11-12-27-28(39(47)48)19-51-40(35(26)27)56-41-38(55-34(46)17-25(9)10)37(54-33(45)16-24(7)8)36(53-32(44)15-23(5)6)29(52-41)20-50-31(43)14-22(3)4/h11,19,21-25,27,29,35-38,40-41H,12-18,20H2,1-10H3,(H,47,48)/t27-,29-,35-,36-,37+,38-,40+,41+/m1/s1
AuxInfo	1/1/N:26,27,28,29,22,23,20,21,24,25,1,11,34,35,32,31,33,30,2,36,40,41,38,37,39,4,12,3,17,9,10,7,6,8,13,15,14,16,5,18,19,46,47,44,43,45,42,50,54,55,48,49,52,51,53,56/E:(1,2)(3,4)(5,6)(7,8)(9,10)(47,48)/F:26,27,28,29,22,23,20,21,24,25,1,11,34,35,32,31,33,30,2,36,40,41,38,37,39,4,12,3,17,9,10,7,6,8,13,15,14,16,5,18,19,46,47,44,43,45,50,42,54,55,48,49,52,51,53,56/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;;s1;s3s11;s4s12;;s14;s14;s15;s13;s16;;;;;;;;;;;s4;s6;s7;s8;s9;s10;s17;s20s21s31;s22s23s32;s24s25s33;s26s27s34;s28s29s35;d5;d6;d7;d8;d9;d10;s2s18;s17s19;s5;s6s14;s7s15;s8s16;s9s30;s10s36;s18s19;s1;s2;s11;s11;s12;s13;s14;s15;s16;s17;s18;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;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s50;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;-3.6567,-4.9927,0;-1.2215,-7.3177,0;-2.8679,-1.7142,0;4.2899,-3.4285,0;.4728,-7.1876,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;-5.4495,-3.6562,0;-6.6099,-4.4646,0;-1.7525,-9.4898,0;-3.162,-9.6056,0;-4.4879,-.173,0;-3.8872,1.1073,0;5.8589,-5.0217,0;5.2168,-6.2817,0;2.0883,-8.7336,0;1.4838,-10.0121,0;3.0028,-2.2695,0;-4.6411,-4.8166,0;-1.8683,-8.0803,0;-3.2077,-.7737,0;4.5988,-4.3796,0;.8098,-8.1291,0;.7827,-5.4835,0;-5.6255,-4.6406,0;-2.5152,-8.843,0;-3.5474,.1668,0;4.9078,-5.3306,0;1.1468,-9.0706,0;1.734,2.0079,0;-3.317,-5.9332,0;-.2376,-7.4966,0;-3.5125,-2.4787,0;4.959,-2.6854,0;-.511,-7.0087,0;0,-1.0058,0;.455,-3.5369,0;.002,2.0079,0;-3.0121,-4.2282,0;-1.5585,-6.3762,0;-1.8835,-1.8903,0;3.3117,-3.2205,0;1.1197,-6.425,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;-4.9573,-3.7442,0;-5.9417,-3.5682,0;-5.3615,-3.164,0;-6.6979,-4.9568,0;-6.5219,-3.9724,0;-7.1021,-4.3766,0;-1.4291,-9.1085,0;-2.076,-9.8711,0;-1.3712,-9.8132,0;-2.7807,-9.929,0;-3.5433,-9.2822,0;-3.4854,-9.9869,0;-4.318,-.6432,0;-4.6578,.2973,0;-4.9582,-.3429,0;-4.3574,.9374,0;-3.4169,1.2772,0;-4.057,1.5775,0;5.7044,-4.5461,0;6.0134,-5.4972,0;6.3344,-4.8672,0;5.6923,-6.1272,0;4.7413,-6.4362,0;5.3713,-6.7573,0;1.9198,-8.2629,0;2.2568,-9.2044,0;2.5591,-8.5651,0;1.9546,-9.8436,0;1.0131,-10.1806,0;1.6523,-10.4829,0;3.4783,-2.115,0;2.5272,-2.424,0;-4.5531,-4.3244,0;-4.7291,-5.3088,0;-2.2496,-7.7569,0;-1.487,-8.4038,0;-2.7374,-.6039,0;-3.6779,-.9436,0;5.0744,-4.2251,0;4.1233,-4.5341,0;1.2806,-7.9606,0;.3391,-8.2976,0;1.2535,-5.315,0;.3119,-5.652,0;-5.7135,-5.1328,0;-2.8965,-8.5195,0;-3.0772,.3367,0;4.4323,-5.4851,0;.6761,-9.2391,0;.002,2.5079,0;
Duplicates	CHEMBL5195680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195680.sdf