CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198630_s0 (2541559)

Formula C₂₅H₃₆O₉

MW 480.55

InChIKey MEMRTQCBSGMTNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.91

logP 1.8406

PSA 156.91

MR 126.094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.73169

PM7_Total_Energy_ev -6214.32363

PM7_Electronic_Energy_ev -59058.07222

PM7_Dipole_Debye 7.21886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 471.72

PM7_COSMO_Volue_cubic_ang 592.47

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 2.8687012578616353

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R},6~{R})-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (2~{E},4~{R},6~{E},8~{R})-4,8-dimethyldeca-2,6-dienoate

SMILES c1c(c(c(cc1O)O)C2C(C(C(C(O2)CO)O)OC(=O)C=CC(C)CC=CC(C)CC)O)CO

Canonical_SMILES CC[C@H](/C=C/C[C@H](/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]([C@@H]1O)c1c(O)cc(cc1CO)O)C)C

InChI 1/C25H36O9/c1-4-14(2)6-5-7-15(3)8-9-20(30)34-25-22(31)19(13-27)33-24(23(25)32)21-16(12-26)10-17(28)11-18(21)29/h5-6,8-11,14-15,19,22-29,31-32H,4,7,12-13H2,1-3H3

InChI_3D 1S/C25H36O9/c1-4-14(2)6-5-7-15(3)8-9-20(30)34-25-22(31)19(13-27)33-24(23(25)32)21-16(12-26)10-17(28)11-18(21)29/h5-6,8-11,14-15,19,22-29,31-32H,4,7,12-13H2,1-3H3/b6-5+,9-8+/t14-,15-,19-,22-,23+,24+,25+/m1/s1

AuxInfo 1/0/N:17,19,18,23,9,10,21,8,7,1,2,20,22,25,24,4,5,6,16,11,3,15,13,12,14,32,33,28,29,26,31,30,27,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;w7;;w9;s7;s3;s12;s13;s14;s15;;;;s4;s9;s16;s17;s8s18s21;s10s19s23;d11;s12s16;s5;s6;s13;s15;s20;s22;s11s14;s1;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s30;s31;s32;s33;/rC:-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-3.2357,1.9661,0;-4.5659,.8522,0;-2.9294,.2492,0;.9412,-2.4727,0;1.9261,-2.3,0;4.1015,-1.7826,0;3.9288,-.7976,0;.2991,-1.706,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.4114,1.3778,0;1.8015,-3.7087,0;5.3375,-.9222,0;-2.8941,2.9059,0;3.3349,-2.4246,0;1.4725,3.1448,0;4.0534,.6111,0;2.5682,-3.0667,0;4.6955,-.1556,0;-.6859,-1.8787,0;0,2.0104,0;-5.5511,.6809,0;-2.2874,-.5175,0;-1.2077,-.4429,0;1.8525,.6702,0;-2.5525,3.8458,0;1.8182,4.0831,0;.642,-.7667,0;-4.5412,2.1739,0;-4.0934,-.3877,0;.7697,-2.9424,0;2.0976,-1.8303,0;4.5712,-1.954,0;3.4591,-.6261,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.7947,1.6988,0;3.0281,1.0568,0;3.0904,1.7611,0;2.1225,-4.092,0;1.4805,-3.3254,0;1.4182,-4.0297,0;4.9542,-1.2432,0;5.7209,-.6012,0;5.6586,-1.3055,0;-3.364,3.0767,0;-2.4242,2.7352,0;3.0138,-2.0413,0;3.6559,-2.808,0;1.0033,3.3177,0;1.9417,2.9719,0;3.6701,.2901,0;4.4368,.9321,0;2.8892,-3.45,0;5.0788,.1655,0;-5.7232,.2115,0;-2.4589,-.9871,0;-.8856,-.8253,0;2.1735,.2869,0;-2.8741,4.2287,0;1.4983,4.4674,0;

Duplicates CHEMBL5198630_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198630_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198630_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198630_s0.sdf

Formula	C₂₅H₃₆O₉
MW	480.55
InChIKey	MEMRTQCBSGMTNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.91
logP	1.8406
PSA	156.91
MR	126.094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.73169
PM7_Total_Energy_ev	-6214.32363
PM7_Electronic_Energy_ev	-59058.07222
PM7_Dipole_Debye	7.21886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	471.72
PM7_COSMO_Volue_cubic_ang	592.47
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	2.8687012578616353
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R},6~{R})-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (2~{E},4~{R},6~{E},8~{R})-4,8-dimethyldeca-2,6-dienoate
SMILES	c1c(c(c(cc1O)O)C2C(C(C(C(O2)CO)O)OC(=O)C=CC(C)CC=CC(C)CC)O)CO
Canonical_SMILES	CC[C@H](/C=C/C[C@H](/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]([C@@H]1O)c1c(O)cc(cc1CO)O)C)C
InChI	1/C25H36O9/c1-4-14(2)6-5-7-15(3)8-9-20(30)34-25-22(31)19(13-27)33-24(23(25)32)21-16(12-26)10-17(28)11-18(21)29/h5-6,8-11,14-15,19,22-29,31-32H,4,7,12-13H2,1-3H3
InChI_3D	1S/C25H36O9/c1-4-14(2)6-5-7-15(3)8-9-20(30)34-25-22(31)19(13-27)33-24(23(25)32)21-16(12-26)10-17(28)11-18(21)29/h5-6,8-11,14-15,19,22-29,31-32H,4,7,12-13H2,1-3H3/b6-5+,9-8+/t14-,15-,19-,22-,23+,24+,25+/m1/s1
AuxInfo	1/0/N:17,19,18,23,9,10,21,8,7,1,2,20,22,25,24,4,5,6,16,11,3,15,13,12,14,32,33,28,29,26,31,30,27,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;w7;;w9;s7;s3;s12;s13;s14;s15;;;;s4;s9;s16;s17;s8s18s21;s10s19s23;d11;s12s16;s5;s6;s13;s15;s20;s22;s11s14;s1;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s30;s31;s32;s33;/rC:-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-3.2357,1.9661,0;-4.5659,.8522,0;-2.9294,.2492,0;.9412,-2.4727,0;1.9261,-2.3,0;4.1015,-1.7826,0;3.9288,-.7976,0;.2991,-1.706,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.4114,1.3778,0;1.8015,-3.7087,0;5.3375,-.9222,0;-2.8941,2.9059,0;3.3349,-2.4246,0;1.4725,3.1448,0;4.0534,.6111,0;2.5682,-3.0667,0;4.6955,-.1556,0;-.6859,-1.8787,0;0,2.0104,0;-5.5511,.6809,0;-2.2874,-.5175,0;-1.2077,-.4429,0;1.8525,.6702,0;-2.5525,3.8458,0;1.8182,4.0831,0;.642,-.7667,0;-4.5412,2.1739,0;-4.0934,-.3877,0;.7697,-2.9424,0;2.0976,-1.8303,0;4.5712,-1.954,0;3.4591,-.6261,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.7947,1.6988,0;3.0281,1.0568,0;3.0904,1.7611,0;2.1225,-4.092,0;1.4805,-3.3254,0;1.4182,-4.0297,0;4.9542,-1.2432,0;5.7209,-.6012,0;5.6586,-1.3055,0;-3.364,3.0767,0;-2.4242,2.7352,0;3.0138,-2.0413,0;3.6559,-2.808,0;1.0033,3.3177,0;1.9417,2.9719,0;3.6701,.2901,0;4.4368,.9321,0;2.8892,-3.45,0;5.0788,.1655,0;-5.7232,.2115,0;-2.4589,-.9871,0;-.8856,-.8253,0;2.1735,.2869,0;-2.8741,4.2287,0;1.4983,4.4674,0;
Duplicates	CHEMBL5198630_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198630_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198630_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198630_s0.sdf