CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187465_s0 (2529387)

Formula C₁₈H₂₄O₅

MW 320.38

InChIKey YKFRQDXJQUEWTJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.9819

PSA 86.99

MR 89.0751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.39876

PM7_Total_Energy_ev -4012.28866

PM7_Electronic_Energy_ev -31328.24728

PM7_Dipole_Debye 6.06506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 340.37

PM7_COSMO_Volue_cubic_ang 402.18

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.917

PM7_Global_Hardness_ev 4.4585

PM7_Global_Softness_ev 0.224290680722216

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -1.114625

PM7_Electrophilicity_ev 2.2563317539531234

OPENEYE_Name (2~{S})-6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-4-methyl-7-(3-methylbut-2-enyl)-2,3-dihydrobenzofuran-5-carboxylic acid

SMILES c1(c(c2c(c(c1O)CC=C(C)C)OC(C2)C(C)(C)O)C)C(=O)O

Canonical_SMILES CC(=CCc1c2O[C@@H](Cc2c(c(c1O)C(=O)O)C)C(O)(C)C)C

InChI 1/C18H24O5/c1-9(2)6-7-11-15(19)14(17(20)21)10(3)12-8-13(18(4,5)22)23-16(11)12/h6,13,19,22H,7-8H2,1-5H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H24O5/c1-9(2)6-7-11-15(19)14(17(20)21)10(3)12-8-13(18(4,5)22)23-16(11)12/h6,13,19,22H,7-8H2,1-5H3,(H,20,21)/t13-/m0/s1

AuxInfo 1/1/N:13,14,12,15,16,7,17,10,9,3,4,2,11,1,6,5,8,18,21,19,22,23,20/E:(1,2)(4,5)(20,21)/F:13,14,12,15,16,7,17,10,9,3,4,2,11,1,6,5,8,18,21,22,19,23,20/E:(1,2)(4,5)/rA:47cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;d2s4;s1d4;;s1;d7;s2;s10;s3;s9;s9;;;s4s7;s11s15s16;d8;s5s11;s6;s8;s18;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;/rC:;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;.868,3.5138,0;-.8653,-.5013,0;1.734,4.0138,0;2.6938,-.3125,0;3.2858,.5023,0;.8675,-1.4978,0;2.6001,3.5138,0;1.734,5.0138,0;5.2554,.9303,0;3.917,2.4165,0;.868,2.5138,0;4.5862,1.6734,0;-1.732,-.0025,0;2.6938,1.3169,0;-.8675,1.5032,0;-.8639,-1.5013,0;5.3293,2.3426,0;.435,3.7638,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;2.3501,3.0808,0;2.8501,3.9468,0;3.0331,3.2638,0;2.234,5.0138,0;1.234,5.0138,0;1.734,5.5138,0;4.8839,.5957,0;5.6269,1.2649,0;5.59,.5587,0;4.2886,2.7511,0;3.5455,2.0819,0;3.5824,2.788,0;.368,2.5138,0;1.368,2.5138,0;-1.2998,1.252,0;-1.2965,-1.7519,0;5.8048,2.1881,0;

Duplicates CHEMBL5187465_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187465_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187465_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187465_s0.sdf

Formula	C₁₈H₂₄O₅
MW	320.38
InChIKey	YKFRQDXJQUEWTJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.9819
PSA	86.99
MR	89.0751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.39876
PM7_Total_Energy_ev	-4012.28866
PM7_Electronic_Energy_ev	-31328.24728
PM7_Dipole_Debye	6.06506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	340.37
PM7_COSMO_Volue_cubic_ang	402.18
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.917
PM7_Global_Hardness_ev	4.4585
PM7_Global_Softness_ev	0.224290680722216
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-1.114625
PM7_Electrophilicity_ev	2.2563317539531234
OPENEYE_Name	(2~{S})-6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-4-methyl-7-(3-methylbut-2-enyl)-2,3-dihydrobenzofuran-5-carboxylic acid
SMILES	c1(c(c2c(c(c1O)CC=C(C)C)OC(C2)C(C)(C)O)C)C(=O)O
Canonical_SMILES	CC(=CCc1c2O[C@@H](Cc2c(c(c1O)C(=O)O)C)C(O)(C)C)C
InChI	1/C18H24O5/c1-9(2)6-7-11-15(19)14(17(20)21)10(3)12-8-13(18(4,5)22)23-16(11)12/h6,13,19,22H,7-8H2,1-5H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H24O5/c1-9(2)6-7-11-15(19)14(17(20)21)10(3)12-8-13(18(4,5)22)23-16(11)12/h6,13,19,22H,7-8H2,1-5H3,(H,20,21)/t13-/m0/s1
AuxInfo	1/1/N:13,14,12,15,16,7,17,10,9,3,4,2,11,1,6,5,8,18,21,19,22,23,20/E:(1,2)(4,5)(20,21)/F:13,14,12,15,16,7,17,10,9,3,4,2,11,1,6,5,8,18,21,22,19,23,20/E:(1,2)(4,5)/rA:47cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;d2s4;s1d4;;s1;d7;s2;s10;s3;s9;s9;;;s4s7;s11s15s16;d8;s5s11;s6;s8;s18;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;/rC:;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;.868,3.5138,0;-.8653,-.5013,0;1.734,4.0138,0;2.6938,-.3125,0;3.2858,.5023,0;.8675,-1.4978,0;2.6001,3.5138,0;1.734,5.0138,0;5.2554,.9303,0;3.917,2.4165,0;.868,2.5138,0;4.5862,1.6734,0;-1.732,-.0025,0;2.6938,1.3169,0;-.8675,1.5032,0;-.8639,-1.5013,0;5.3293,2.3426,0;.435,3.7638,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;2.3501,3.0808,0;2.8501,3.9468,0;3.0331,3.2638,0;2.234,5.0138,0;1.234,5.0138,0;1.734,5.5138,0;4.8839,.5957,0;5.6269,1.2649,0;5.59,.5587,0;4.2886,2.7511,0;3.5455,2.0819,0;3.5824,2.788,0;.368,2.5138,0;1.368,2.5138,0;-1.2998,1.252,0;-1.2965,-1.7519,0;5.8048,2.1881,0;
Duplicates	CHEMBL5187465_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187465_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187465_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187465_s0.sdf