CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3812_s0 (1510)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey WKRCSOAPKREAOF-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 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.0923

PSA 104.06

MR 96.3676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.18465

PM7_Total_Energy_ev -4524.4433

PM7_Electronic_Energy_ev -36395.13865

PM7_Dipole_Debye 3.11793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -1.993

PM7_COSMO_Area_square_ang 351.25

PM7_COSMO_Volue_cubic_ang 416.26

PM7_Electron_Affinity_ev 1.993

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -5.596

PM7_Electronigativity_ev 5.596

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 4.345714127116292

OPENEYE_Name (2~{R},3~{R})-3-allyl-2,6,9-trihydroxy-7-isopropyl-3,4-dimethyl-2~{H}-benzo[f]benzofuran-5,8-dione

SMILES c12c(c(c3c(c1C)C(C(O3)O)(C)CC=C)O)C(=O)C(=C(C2=O)O)C(C)C

Canonical_SMILES C=CC[C@@]1(C)[C@H](O)Oc2c1c(C)c1c(c2O)C(=O)C(=C(C1=O)O)C(C)C

InChI 1/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3

InChI_3D 1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/t19-,20-/m1/s1

AuxInfo 1/0/N:11,17,18,15,16,12,19,20,4,9,1,2,3,8,10,7,6,5,13,14,22,25,21,24,26,23/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s1;s2;s8;s7d9;;d11;;s3s13;s4;s14;;;s12s14;s9s17s18;d7;d8;s5s13;s6;s10;s13;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s25;s26;/rC:1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;2.6071,-.5099,0;3.4876,.9907,0;2.6189,1.5014,0;.8671,-.5065,0;.8772,1.5129,0;.0051,1.0096,0;;7.6858,-1.1983,0;6.8194,-1.6977,0;5.0282,.4889,0;4.4389,-.3208,0;2.5954,-2.2599,0;4.0315,-1.234,0;-.3574,2.3766,0;-1.3619,.6471,0;5.9538,-1.197,0;-.8596,1.5119,0;.8626,-1.5065,0;.8808,2.5129,0;4.4402,1.2993,0;2.6233,2.5014,0;-1.52,-.8673,0;5.7718,1.1575,0;8.1186,-1.4487,0;7.6862,-.6983,0;6.819,-2.1977,0;5.3995,.1541,0;3.0954,-2.2632,0;2.0955,-2.2565,0;2.5921,-2.7599,0;4.4881,-1.4378,0;3.5749,-1.0303,0;3.8278,-1.6907,0;.075,2.1254,0;-.7897,2.6277,0;-.1062,2.8089,0;-1.7942,.8983,0;-.9295,.396,0;-1.613,.2148,0;5.7034,-1.6298,0;6.2041,-.7642,0;-1.292,1.763,0;2.1914,2.7533,0;-1.5225,-1.3673,0;5.6682,1.6467,0;

Duplicates ChEBI3812_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3812_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3812_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3812_s0.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	WKRCSOAPKREAOF-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	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.0923
PSA	104.06
MR	96.3676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.18465
PM7_Total_Energy_ev	-4524.4433
PM7_Electronic_Energy_ev	-36395.13865
PM7_Dipole_Debye	3.11793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-1.993
PM7_COSMO_Area_square_ang	351.25
PM7_COSMO_Volue_cubic_ang	416.26
PM7_Electron_Affinity_ev	1.993
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-5.596
PM7_Electronigativity_ev	5.596
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	4.345714127116292
OPENEYE_Name	(2~{R},3~{R})-3-allyl-2,6,9-trihydroxy-7-isopropyl-3,4-dimethyl-2~{H}-benzo[f]benzofuran-5,8-dione
SMILES	c12c(c(c3c(c1C)C(C(O3)O)(C)CC=C)O)C(=O)C(=C(C2=O)O)C(C)C
Canonical_SMILES	C=CC[C@@]1(C)[C@H](O)Oc2c1c(C)c1c(c2O)C(=O)C(=C(C1=O)O)C(C)C
InChI	1/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3
InChI_3D	1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/t19-,20-/m1/s1
AuxInfo	1/0/N:11,17,18,15,16,12,19,20,4,9,1,2,3,8,10,7,6,5,13,14,22,25,21,24,26,23/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s1;s2;s8;s7d9;;d11;;s3s13;s4;s14;;;s12s14;s9s17s18;d7;d8;s5s13;s6;s10;s13;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s25;s26;/rC:1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;2.6071,-.5099,0;3.4876,.9907,0;2.6189,1.5014,0;.8671,-.5065,0;.8772,1.5129,0;.0051,1.0096,0;;7.6858,-1.1983,0;6.8194,-1.6977,0;5.0282,.4889,0;4.4389,-.3208,0;2.5954,-2.2599,0;4.0315,-1.234,0;-.3574,2.3766,0;-1.3619,.6471,0;5.9538,-1.197,0;-.8596,1.5119,0;.8626,-1.5065,0;.8808,2.5129,0;4.4402,1.2993,0;2.6233,2.5014,0;-1.52,-.8673,0;5.7718,1.1575,0;8.1186,-1.4487,0;7.6862,-.6983,0;6.819,-2.1977,0;5.3995,.1541,0;3.0954,-2.2632,0;2.0955,-2.2565,0;2.5921,-2.7599,0;4.4881,-1.4378,0;3.5749,-1.0303,0;3.8278,-1.6907,0;.075,2.1254,0;-.7897,2.6277,0;-.1062,2.8089,0;-1.7942,.8983,0;-.9295,.396,0;-1.613,.2148,0;5.7034,-1.6298,0;6.2041,-.7642,0;-1.292,1.763,0;2.1914,2.7533,0;-1.5225,-1.3673,0;5.6682,1.6467,0;
Duplicates	ChEBI3812_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3812_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3812_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3812_s0.sdf