CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI582 (145)

Formula C₂₂H₂₄O₈

MW 416.43

InChIKey NATDFORNCKZPCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.8759

PSA 103.68

MR 105.839

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.88629

PM7_Total_Energy_ev -5387.25771

PM7_Electronic_Energy_ev -46808.45335

PM7_Dipole_Debye 3.8741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 388.72

PM7_COSMO_Volue_cubic_ang 482.68

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.170301296964057

OPENEYE_Name [(3~{R},3~{a}~{S},6~{S},6~{a}~{R})-3,6-bis(4-hydroxy-3-methoxy-phenyl)-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-yl] acetate

SMILES c1cc(c(cc1C2C3COC(C3(CO2)OC(=O)C)c4ccc(c(c4)OC)O)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@H]1OC[C@]2([C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O)OC(=O)C

InChI 1/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3

InChI_3D 1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1

AuxInfo 1/0/N:20,21,22,1,2,3,4,5,6,14,15,13,7,8,18,9,10,11,12,16,17,19,23,26,27,28,29,24,25,30/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;s7;s8;s14s16;s15s17s18;s13;;;d13;s14s17;s15s16;s9;s10;s11s21;s12s22;s13s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:-4.237,-.7781,0;-.7111,3.2253,0;-5.1102,-1.2656,0;-1.1135,4.1408,0;-3.3868,-2.2906,0;-2.2976,2.5226,0;-3.3753,-1.2855,0;-1.2981,2.4156,0;-5.1217,-2.2707,0;-2.113,4.2478,0;-4.2601,-2.7883,0;-2.7101,3.4392,0;.1818,.3169,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-1.54,.5051,0;.9884,-.2742,0;-3.4114,-4.2982,0;-4.1094,4.46,0;.2905,1.311,0;;-3.084,.0206,0;-5.9949,-2.7581,0;-2.5152,5.1633,0;-4.2716,-3.7883,0;-3.7044,3.5457,0;-.7334,-.086,0;-4.2313,-.2781,0;-.214,3.172,0;-5.5399,-1.01,0;-.8182,4.5443,0;-2.956,-2.5443,0;-2.5911,2.1178,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.1534,1.0654,0;-1.9516,-.1969,0;.6928,-.6775,0;1.2839,.129,0;1.3916,-.5698,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;-4.5666,4.2575,0;-3.6522,4.6625,0;-4.3119,4.9172,0;-6.4242,-2.5019,0;-2.2194,5.5664,0;

Duplicates ChEBI582;ChEBI172658_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI582.sdf

Formula	C₂₂H₂₄O₈
MW	416.43
InChIKey	NATDFORNCKZPCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.8759
PSA	103.68
MR	105.839
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.88629
PM7_Total_Energy_ev	-5387.25771
PM7_Electronic_Energy_ev	-46808.45335
PM7_Dipole_Debye	3.8741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	388.72
PM7_COSMO_Volue_cubic_ang	482.68
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.170301296964057
OPENEYE_Name	[(3~{R},3~{a}~{S},6~{S},6~{a}~{R})-3,6-bis(4-hydroxy-3-methoxy-phenyl)-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-yl] acetate
SMILES	c1cc(c(cc1C2C3COC(C3(CO2)OC(=O)C)c4ccc(c(c4)OC)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@H]1OC[C@]2([C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O)OC(=O)C
InChI	1/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3
InChI_3D	1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1
AuxInfo	1/0/N:20,21,22,1,2,3,4,5,6,14,15,13,7,8,18,9,10,11,12,16,17,19,23,26,27,28,29,24,25,30/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;s7;s8;s14s16;s15s17s18;s13;;;d13;s14s17;s15s16;s9;s10;s11s21;s12s22;s13s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:-4.237,-.7781,0;-.7111,3.2253,0;-5.1102,-1.2656,0;-1.1135,4.1408,0;-3.3868,-2.2906,0;-2.2976,2.5226,0;-3.3753,-1.2855,0;-1.2981,2.4156,0;-5.1217,-2.2707,0;-2.113,4.2478,0;-4.2601,-2.7883,0;-2.7101,3.4392,0;.1818,.3169,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-1.54,.5051,0;.9884,-.2742,0;-3.4114,-4.2982,0;-4.1094,4.46,0;.2905,1.311,0;;-3.084,.0206,0;-5.9949,-2.7581,0;-2.5152,5.1633,0;-4.2716,-3.7883,0;-3.7044,3.5457,0;-.7334,-.086,0;-4.2313,-.2781,0;-.214,3.172,0;-5.5399,-1.01,0;-.8182,4.5443,0;-2.956,-2.5443,0;-2.5911,2.1178,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.1534,1.0654,0;-1.9516,-.1969,0;.6928,-.6775,0;1.2839,.129,0;1.3916,-.5698,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;-4.5666,4.2575,0;-3.6522,4.6625,0;-4.3119,4.9172,0;-6.4242,-2.5019,0;-2.2194,5.5664,0;
Duplicates	ChEBI582;ChEBI172658_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI582.sdf