CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9290 (4214)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey VOFXXOPWCBSPAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.1389

PSA 82.06

MR 88.1258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.98926

PM7_Total_Energy_ev -4401.54107

PM7_Electronic_Energy_ev -33856.83747

PM7_Dipole_Debye 8.2068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 354.75

PM7_COSMO_Volue_cubic_ang 404.37

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -5.388

PM7_Electronigativity_ev 5.388

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 3.402548523206751

OPENEYE_Name (3~{E},3~{a}~{R},5~{S},8~{b}~{S})-5-hydroxy-8,8-dimethyl-3-[[(2~{R})-4-methyl-5-oxo-2~{H}-furan-2-yl]oxymethylene]-3~{a},4,5,6,7,8~{b}-hexahydroindeno[1,2-b]furan-2-one

SMILES C1=C(C(=O)OC1OC=C2C(=O)OC3C2CC4=C3C(CCC4O)(C)C)C

Canonical_SMILES O=C1O[C@H]2[C@@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)CC1=C2C(C)(C)CC[C@@H]1O

InChI 1/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3

InChI_3D 1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1

AuxInfo 1/0/N:17,18,19,10,11,1,9,8,2,15,3,5,14,12,4,13,6,7,16,24,20,21,25,22,23/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s5;w5;s3;;s10;s1;s4;s3s10;s5s9s13;s4s11;s2;s16;s16;d6;d7;s6s12;s7s13;s14;s8s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:7.2747,.9231,0;8.2556,.7208,0;1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;8.3635,-.2733,0;4.2379,1.8138,0;5.0537,.2275,0;2.6967,-.3194,0;;.0051,1.0055,0;6.7771,.0539,0;2.6984,1.3061,0;.8635,-.5043,0;3.2908,.4981,0;.8736,1.5067,0;8.9955,1.3935,0;.2327,2.2744,0;2.0049,2.8418,0;9.2327,-.7677,0;5.0443,2.4051,0;7.4535,-.6888,0;3.2838,2.1191,0;1.5004,-1.2753,0;5.9655,.6382,0;7.0691,1.3789,0;5.0036,-.27,0;3.1296,-.5696,0;2.493,-.776,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;6.4444,-.3193,0;3.1984,1.3082,0;.5397,-.8853,0;3.5855,.0942,0;9.3318,1.0235,0;8.6592,1.7634,0;9.3655,1.7298,0;.6166,2.5948,0;-.1511,1.9539,0;-.0877,2.6582,0;1.6234,3.1651,0;2.3864,2.5186,0;2.3281,3.2233,0;1.3258,-1.7438,0;

Duplicates ChEBI9290

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9290.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	VOFXXOPWCBSPAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.1389
PSA	82.06
MR	88.1258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.98926
PM7_Total_Energy_ev	-4401.54107
PM7_Electronic_Energy_ev	-33856.83747
PM7_Dipole_Debye	8.2068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	354.75
PM7_COSMO_Volue_cubic_ang	404.37
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-5.388
PM7_Electronigativity_ev	5.388
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	3.402548523206751
OPENEYE_Name	(3~{E},3~{a}~{R},5~{S},8~{b}~{S})-5-hydroxy-8,8-dimethyl-3-[[(2~{R})-4-methyl-5-oxo-2~{H}-furan-2-yl]oxymethylene]-3~{a},4,5,6,7,8~{b}-hexahydroindeno[1,2-b]furan-2-one
SMILES	C1=C(C(=O)OC1OC=C2C(=O)OC3C2CC4=C3C(CCC4O)(C)C)C
Canonical_SMILES	O=C1O[C@H]2[C@@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)CC1=C2C(C)(C)CC[C@@H]1O
InChI	1/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3
InChI_3D	1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1
AuxInfo	1/0/N:17,18,19,10,11,1,9,8,2,15,3,5,14,12,4,13,6,7,16,24,20,21,25,22,23/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s5;w5;s3;;s10;s1;s4;s3s10;s5s9s13;s4s11;s2;s16;s16;d6;d7;s6s12;s7s13;s14;s8s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:7.2747,.9231,0;8.2556,.7208,0;1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;8.3635,-.2733,0;4.2379,1.8138,0;5.0537,.2275,0;2.6967,-.3194,0;;.0051,1.0055,0;6.7771,.0539,0;2.6984,1.3061,0;.8635,-.5043,0;3.2908,.4981,0;.8736,1.5067,0;8.9955,1.3935,0;.2327,2.2744,0;2.0049,2.8418,0;9.2327,-.7677,0;5.0443,2.4051,0;7.4535,-.6888,0;3.2838,2.1191,0;1.5004,-1.2753,0;5.9655,.6382,0;7.0691,1.3789,0;5.0036,-.27,0;3.1296,-.5696,0;2.493,-.776,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;6.4444,-.3193,0;3.1984,1.3082,0;.5397,-.8853,0;3.5855,.0942,0;9.3318,1.0235,0;8.6592,1.7634,0;9.3655,1.7298,0;.6166,2.5948,0;-.1511,1.9539,0;-.0877,2.6582,0;1.6234,3.1651,0;2.3864,2.5186,0;2.3281,3.2233,0;1.3258,-1.7438,0;
Duplicates	ChEBI9290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9290.sdf