CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103600 (3707)

Formula C₂₀H₂₆O₄

MW 330.42

InChIKey FHAGEYRSWPQEQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.1724

PSA 58.92

MR 96.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.39036

PM7_Total_Energy_ev -3988.12639

PM7_Electronic_Energy_ev -33069.43975

PM7_Dipole_Debye 3.47312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev 0.12

PM7_COSMO_Area_square_ang 338.4

PM7_COSMO_Volue_cubic_ang 427.21

PM7_Electron_Affinity_ev -0.12

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.1195

PM7_Electronigativity_ev 4.1195

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.0014483134803633

OPENEYE_Name 5-[(2~{R},3~{S})-4-(3-hydroxy-4-methoxy-phenyl)-2,3-dimethyl-butyl]-2-methoxy-phenol

SMILES c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)O)OC)O)OC

Canonical_SMILES COc1ccc(cc1O)C[C@H]([C@H](Cc1ccc(c(c1)O)OC)C)C

InChI 1/C20H26O4/c1-13(9-15-5-7-19(23-3)17(21)11-15)14(2)10-16-6-8-20(24-4)18(22)12-16/h5-8,11-14,21-22H,9-10H2,1-4H3

InChI_3D 1S/C20H26O4/c1-13(9-15-5-7-19(23-3)17(21)11-15)14(2)10-16-6-8-20(24-4)18(22)12-16/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,17,18,5,6,19,20,7,8,11,12,9,10,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;s7;s8;s13s17;s14s18s19;s11;s12;s9s15;s10s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;-2.3886,3.3732,0;8.661,-3.0089,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;6.0615,-4.5217,0;-2.3856,2.3732,0;7.7965,-3.5114,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;.433,3.2604,0;6.4945,-4.7717,0;

Duplicates CHEMBL103600;CHEMBL3629602_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103600.sdf

Formula	C₂₀H₂₆O₄
MW	330.42
InChIKey	FHAGEYRSWPQEQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.1724
PSA	58.92
MR	96.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.39036
PM7_Total_Energy_ev	-3988.12639
PM7_Electronic_Energy_ev	-33069.43975
PM7_Dipole_Debye	3.47312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	0.12
PM7_COSMO_Area_square_ang	338.4
PM7_COSMO_Volue_cubic_ang	427.21
PM7_Electron_Affinity_ev	-0.12
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.1195
PM7_Electronigativity_ev	4.1195
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.0014483134803633
OPENEYE_Name	5-[(2~{R},3~{S})-4-(3-hydroxy-4-methoxy-phenyl)-2,3-dimethyl-butyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1CC(C)C(C)Cc2ccc(c(c2)O)OC)O)OC
Canonical_SMILES	COc1ccc(cc1O)C[C@H]([C@H](Cc1ccc(c(c1)O)OC)C)C
InChI	1/C20H26O4/c1-13(9-15-5-7-19(23-3)17(21)11-15)14(2)10-16-6-8-20(24-4)18(22)12-16/h5-8,11-14,21-22H,9-10H2,1-4H3
InChI_3D	1S/C20H26O4/c1-13(9-15-5-7-19(23-3)17(21)11-15)14(2)10-16-6-8-20(24-4)18(22)12-16/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,17,18,5,6,19,20,7,8,11,12,9,10,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;s7;s8;s13s17;s14s18s19;s11;s12;s9s15;s10s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;6.0615,-1.5113,0;-.8675,.4975,0;6.929,-2.0088,0;.8675,1.5027,0;5.194,-3.014,0;.8675,.4975,0;5.194,-2.0088,0;-.8675,1.5027,0;6.929,-3.014,0;0,2.0104,0;6.0615,-3.5217,0;2.0968,-1.3703,0;3.9647,-.141,0;-2.3886,3.3732,0;8.661,-3.0089,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;6.0615,-4.5217,0;-2.3856,2.3732,0;7.7965,-3.5114,0;0,-.5,0;6.0615,-1.0113,0;-1.3001,.2469,0;7.3616,-1.7581,0;1.3012,1.7514,0;4.7602,-3.2627,0;2.5295,-1.6209,0;1.8462,-1.803,0;1.6642,-1.1197,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.4098,-2.5766,0;8.9123,-3.4411,0;9.0933,-2.7576,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;3.2128,-1.4389,0;.433,3.2604,0;6.4945,-4.7717,0;
Duplicates	CHEMBL103600;CHEMBL3629602_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103600.sdf