CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7639 (3425)

Formula C₂₀H₂₂O₇

MW 374.39

InChIKey ZITBJWXLODLDRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.8043

PSA 105.45

MR 97.3308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.10733

PM7_Total_Energy_ev -4819.60402

PM7_Electronic_Energy_ev -37096.49923

PM7_Dipole_Debye 3.05282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 375.61

PM7_COSMO_Volue_cubic_ang 439.06

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.3726488964044146

OPENEYE_Name (3~{S},4~{S})-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one

SMILES c1cc(c(cc1CC2COC(=O)C2(Cc3ccc(c(c3)OC)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O

InChI 1/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3

InChI_3D 1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,19,5,6,20,14,7,8,15,9,10,11,12,13,16,23,24,21,25,26,27,22/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s14;s13s15;;;s7s15;s8s16;d13;s13s14;s9;s10;s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:3.3604,.165,0;-3.6274,.331,0;4.3392,-.0402,0;-4.6069,.129,0;2.9995,-1.5321,0;-3.2722,-1.3674,0;2.689,-.5761,0;-2.9585,-.4124,0;4.6496,-.9963,0;-4.9206,-.826,0;3.9814,-1.7471,0;-4.2548,-1.579,0;-1.308,.9518,0;.3118,.9518,0;;-1.0015,0,0;3.621,-3.4412,0;-5.5457,-2.7339,0;1.7112,-.3666,0;-1.98,-.2062,0;-2.2592,1.2604,0;-.5007,1.5426,0;5.6283,-1.2014,0;-5.9,-1.0279,0;-.8201,-1.7406,0;4.2902,-2.6982,0;-4.5669,-2.5291,0;3.206,.6406,0;-3.4714,.806,0;4.6732,.3318,0;-4.9397,.5021,0;2.6637,-1.9027,0;-2.9377,-1.7391,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;3.2495,-3.1066,0;3.9925,-3.7758,0;3.2863,-3.8127,0;-5.6481,-2.2445,0;-5.4433,-3.2233,0;-6.0351,-2.8363,0;1.6064,-.8555,0;1.8159,.1223,0;-2.0831,.2831,0;-1.8769,-.6955,0;5.9619,-.8289,0;-6.2322,-.6542,0;-1.2249,-2.0341,0;

Duplicates ChEBI7639;ChEBI192563

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7639.sdf

Formula	C₂₀H₂₂O₇
MW	374.39
InChIKey	ZITBJWXLODLDRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.8043
PSA	105.45
MR	97.3308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.10733
PM7_Total_Energy_ev	-4819.60402
PM7_Electronic_Energy_ev	-37096.49923
PM7_Dipole_Debye	3.05282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	375.61
PM7_COSMO_Volue_cubic_ang	439.06
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.3726488964044146
OPENEYE_Name	(3~{S},4~{S})-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
SMILES	c1cc(c(cc1CC2COC(=O)C2(Cc3ccc(c(c3)OC)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O
InChI	1/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3
InChI_3D	1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,19,5,6,20,14,7,8,15,9,10,11,12,13,16,23,24,21,25,26,27,22/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s14;s13s15;;;s7s15;s8s16;d13;s13s14;s9;s10;s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:3.3604,.165,0;-3.6274,.331,0;4.3392,-.0402,0;-4.6069,.129,0;2.9995,-1.5321,0;-3.2722,-1.3674,0;2.689,-.5761,0;-2.9585,-.4124,0;4.6496,-.9963,0;-4.9206,-.826,0;3.9814,-1.7471,0;-4.2548,-1.579,0;-1.308,.9518,0;.3118,.9518,0;;-1.0015,0,0;3.621,-3.4412,0;-5.5457,-2.7339,0;1.7112,-.3666,0;-1.98,-.2062,0;-2.2592,1.2604,0;-.5007,1.5426,0;5.6283,-1.2014,0;-5.9,-1.0279,0;-.8201,-1.7406,0;4.2902,-2.6982,0;-4.5669,-2.5291,0;3.206,.6406,0;-3.4714,.806,0;4.6732,.3318,0;-4.9397,.5021,0;2.6637,-1.9027,0;-2.9377,-1.7391,0;.5623,1.3845,0;.7682,.7476,0;-.0527,-.4972,0;3.2495,-3.1066,0;3.9925,-3.7758,0;3.2863,-3.8127,0;-5.6481,-2.2445,0;-5.4433,-3.2233,0;-6.0351,-2.8363,0;1.6064,-.8555,0;1.8159,.1223,0;-2.0831,.2831,0;-1.8769,-.6955,0;5.9619,-.8289,0;-6.2322,-.6542,0;-1.2249,-2.0341,0;
Duplicates	ChEBI7639;ChEBI192563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7639.sdf