CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6698 (2984)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey MATGKVZWFZHCLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.6894

PSA 85.22

MR 96.131

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.40871

PM7_Total_Energy_ev -4524.46425

PM7_Electronic_Energy_ev -37417.7553

PM7_Dipole_Debye 3.28107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.062

PM7_COSMO_Area_square_ang 332.54

PM7_COSMO_Volue_cubic_ang 434.8

PM7_Electron_Affinity_ev 0.062

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.211447184737087

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

SMILES c1cc(c(cc1CC2C(=O)OCC2Cc3ccc(c(c3)OC)O)OC)O

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

InChI 1/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3

InChI_3D 1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

AuxInfo 1/0/N:18,17,2,1,4,3,20,19,6,5,14,8,7,16,15,10,9,12,11,13,24,23,21,26,25,22/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s13;s14s15;;;s7s15;s8s16;d13;s13s14;s9;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:-3.3598,.1763,0;4.3619,.165,0;-4.3393,-.0256,0;5.3407,-.0402,0;-3.0046,-1.5221,0;4.001,-1.5321,0;-2.6909,-.5671,0;3.6905,-.5761,0;-4.6529,-.9806,0;5.6511,-.9963,0;-3.9872,-1.7337,0;4.9829,-1.7471,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-5.2781,-2.8885,0;4.6225,-3.4412,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.2577,1.2604,0;.5008,1.5426,0;-5.6324,-1.1825,0;6.6298,-1.2014,0;-4.2993,-2.6838,0;5.2917,-2.6982,0;-3.2038,.6513,0;4.2075,.6406,0;-4.6721,.3475,0;5.6747,.3318,0;-2.6701,-1.8937,0;3.6652,-1.9027,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;-5.3805,-2.3991,0;-5.1757,-3.3779,0;-5.7675,-2.9909,0;4.2509,-3.1066,0;4.994,-3.7758,0;4.2878,-3.8127,0;-1.8155,.1284,0;-1.6093,-.8501,0;2.6079,-.8555,0;2.8174,.1223,0;-5.9646,-.8089,0;6.9634,-.8289,0;

Duplicates ChEBI6698

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6698.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	MATGKVZWFZHCLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.6894
PSA	85.22
MR	96.131
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.40871
PM7_Total_Energy_ev	-4524.46425
PM7_Electronic_Energy_ev	-37417.7553
PM7_Dipole_Debye	3.28107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.062
PM7_COSMO_Area_square_ang	332.54
PM7_COSMO_Volue_cubic_ang	434.8
PM7_Electron_Affinity_ev	0.062
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.211447184737087
OPENEYE_Name	(3~{R},4~{R})-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
SMILES	c1cc(c(cc1CC2C(=O)OCC2Cc3ccc(c(c3)OC)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O
InChI	1/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3
InChI_3D	1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
AuxInfo	1/0/N:18,17,2,1,4,3,20,19,6,5,14,8,7,16,15,10,9,12,11,13,24,23,21,26,25,22/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s13;s14s15;;;s7s15;s8s16;d13;s13s14;s9;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:-3.3598,.1763,0;4.3619,.165,0;-4.3393,-.0256,0;5.3407,-.0402,0;-3.0046,-1.5221,0;4.001,-1.5321,0;-2.6909,-.5671,0;3.6905,-.5761,0;-4.6529,-.9806,0;5.6511,-.9963,0;-3.9872,-1.7337,0;4.9829,-1.7471,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-5.2781,-2.8885,0;4.6225,-3.4412,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.2577,1.2604,0;.5008,1.5426,0;-5.6324,-1.1825,0;6.6298,-1.2014,0;-4.2993,-2.6838,0;5.2917,-2.6982,0;-3.2038,.6513,0;4.2075,.6406,0;-4.6721,.3475,0;5.6747,.3318,0;-2.6701,-1.8937,0;3.6652,-1.9027,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;-5.3805,-2.3991,0;-5.1757,-3.3779,0;-5.7675,-2.9909,0;4.2509,-3.1066,0;4.994,-3.7758,0;4.2878,-3.8127,0;-1.8155,.1284,0;-1.6093,-.8501,0;2.6079,-.8555,0;2.8174,.1223,0;-5.9646,-.8089,0;6.9634,-.8289,0;
Duplicates	ChEBI6698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6698.sdf