CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192669_s0 (106238)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey DGYASNDHNSXGSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.3147

PSA 88.38

MR 97.1308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.54204

PM7_Total_Energy_ev -4551.28563

PM7_Electronic_Energy_ev -36742.72041

PM7_Dipole_Debye 3.13085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 358.54

PM7_COSMO_Volue_cubic_ang 433.18

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.2715

PM7_Electronigativity_ev 4.2715

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.193785289166767

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2,5-bis(4-hydroxy-3-methoxy-phenyl)-3,4-dimethyl-tetrahydrofuran-3-ol

SMILES c1cc(c(cc1C2C(C(C(O2)c3ccc(c(c3)OC)O)(C)O)C)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@H]1O[C@@H]([C@@]([C@H]1C)(C)O)c1ccc(c(c1)OC)O

InChI 1/C20H24O6/c1-11-18(12-5-7-14(21)16(9-12)24-3)26-19(20(11,2)23)13-6-8-15(22)17(10-13)25-4/h5-11,18-19,21-23H,1-4H3

InChI_3D 1S/C20H24O6/c1-11-18(12-5-7-14(21)16(9-12)24-3)26-19(20(11,2)23)13-6-8-15(22)17(10-13)25-4/h5-11,18-19,21-23H,1-4H3/t11-,18-,19+,20-/m0/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,6,15,7,8,9,10,11,12,13,14,16,22,23,24,25,26,21/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;s13;s14s15;s15;s16;;;s13s14;s9;s10;s16;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:-2.0122,-.7534,0;1.3164,2.6846,0;-2.9242,-1.1635,0;1.8136,3.5523,0;-2.7194,.8311,0;2.8194,1.8177,0;-1.9056,.241,0;1.8142,1.8173,0;-3.738,-.5734,0;2.8188,3.5527,0;-3.6397,.4269,0;3.3268,2.6854,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.1814,-1.7406,0;2.7127,-.3666,0;-5.3624,.6065,0;4.8271,1.8199,0;.5008,1.5426,0;-4.65,-.9836,0;3.3159,4.4204,0;.8962,-.9944,0;-4.4492,1.014,0;4.3268,2.6858,0;-1.6074,-1.0469,0;.8164,2.6844,0;-2.9754,-1.6609,0;1.5628,3.9848,0;-2.6661,1.3283,0;3.0683,1.384,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.6787,-1.6887,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-5.1586,.1499,0;-5.5661,1.0631,0;-5.819,.4028,0;4.3942,1.5698,0;5.26,2.0701,0;5.0773,1.387,0;-4.7003,-1.4811,0;3.0644,4.8525,0;1.3004,-1.2887,0;

Duplicates ChEBI192669_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192669_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192669_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192669_s0.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	DGYASNDHNSXGSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.3147
PSA	88.38
MR	97.1308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.54204
PM7_Total_Energy_ev	-4551.28563
PM7_Electronic_Energy_ev	-36742.72041
PM7_Dipole_Debye	3.13085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	358.54
PM7_COSMO_Volue_cubic_ang	433.18
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.2715
PM7_Electronigativity_ev	4.2715
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.193785289166767
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2,5-bis(4-hydroxy-3-methoxy-phenyl)-3,4-dimethyl-tetrahydrofuran-3-ol
SMILES	c1cc(c(cc1C2C(C(C(O2)c3ccc(c(c3)OC)O)(C)O)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@H]1O[C@@H]([C@@]([C@H]1C)(C)O)c1ccc(c(c1)OC)O
InChI	1/C20H24O6/c1-11-18(12-5-7-14(21)16(9-12)24-3)26-19(20(11,2)23)13-6-8-15(22)17(10-13)25-4/h5-11,18-19,21-23H,1-4H3
InChI_3D	1S/C20H24O6/c1-11-18(12-5-7-14(21)16(9-12)24-3)26-19(20(11,2)23)13-6-8-15(22)17(10-13)25-4/h5-11,18-19,21-23H,1-4H3/t11-,18-,19+,20-/m0/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,6,15,7,8,9,10,11,12,13,14,16,22,23,24,25,26,21/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;s13;s14s15;s15;s16;;;s13s14;s9;s10;s16;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:-2.0122,-.7534,0;1.3164,2.6846,0;-2.9242,-1.1635,0;1.8136,3.5523,0;-2.7194,.8311,0;2.8194,1.8177,0;-1.9056,.241,0;1.8142,1.8173,0;-3.738,-.5734,0;2.8188,3.5527,0;-3.6397,.4269,0;3.3268,2.6854,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.1814,-1.7406,0;2.7127,-.3666,0;-5.3624,.6065,0;4.8271,1.8199,0;.5008,1.5426,0;-4.65,-.9836,0;3.3159,4.4204,0;.8962,-.9944,0;-4.4492,1.014,0;4.3268,2.6858,0;-1.6074,-1.0469,0;.8164,2.6844,0;-2.9754,-1.6609,0;1.5628,3.9848,0;-2.6661,1.3283,0;3.0683,1.384,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.6787,-1.6887,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-5.1586,.1499,0;-5.5661,1.0631,0;-5.819,.4028,0;4.3942,1.5698,0;5.26,2.0701,0;5.0773,1.387,0;-4.7003,-1.4811,0;3.0644,4.8525,0;1.3004,-1.2887,0;
Duplicates	ChEBI192669_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192669_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192669_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192669_s0.sdf