CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181029_s0 (96746)

Formula C₂₂H₂₄O₈

MW 416.43

InChIKey QUSMURJIBTWAOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.5755

PSA 108.34

MR 110.514

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.28192

PM7_Total_Energy_ev -5386.46534

PM7_Electronic_Energy_ev -46399.01

PM7_Dipole_Debye 7.44958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 397.95

PM7_COSMO_Volue_cubic_ang 493

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.2723840971227705

OPENEYE_Name [(1~{R})-2-hydroxy-1-[(4-methoxy-7-oxo-furo[3,2-g]chromen-9-yl)oxymethyl]-2-methyl-propyl] (~{E})-2-methylbut-2-enoate

SMILES c1coc2c1c(c3c(c2OCC(C(C)(C)O)OC(=O)C(=CC)C)oc(=O)cc3)OC

Canonical_SMILES C/C=C(/C(=O)O[C@@H](C(O)(C)C)COc1c2occc2c(c2c1oc(=O)cc2)OC)C

InChI 1/C22H24O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-20-18-14(9-10-27-18)17(26-5)13-7-8-16(23)30-19(13)20/h6-10,15,25H,11H2,1-5H3

InChI_3D 1S/C22H24O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-20-18-14(9-10-27-18)17(26-5)13-7-8-16(23)30-19(13)20/h6-10,15,25H,11H2,1-5H3/b12-6+/t15-/m1/s1

AuxInfo 1/0/N:15,16,17,18,19,12,9,10,1,2,20,13,4,3,21,11,7,5,6,8,14,22,23,24,27,28,25,29,30,26/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;w12;s13;s12;s13;;;;;s20;s17s18s21;d11;d14;s2s5;s6s11;s22;s7s19;s8s20;s14s21;s1;s2;s9;s10;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s27;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;2.3736,6.1006,0;2.8745,5.2351,0;2.3753,4.3686,0;2.8727,6.9672,0;3.8745,5.2361,0;-.4894,3.1336,0;-.8568,4.4993,0;3.474,-2.0124,0;1.7428,3.0019,0;.8762,3.501,0;.0097,4.0002,0;-.8597,1.5079,0;2.8762,3.5031,0;4.4438,1.3027,0;.8737,1.5068,0;.5088,4.8667,0;2.6085,-1.5114,0;2.6093,2.5028,0;1.3753,4.3676,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;1.8736,6.1001,0;3.306,6.7176,0;2.4394,7.2167,0;3.1223,7.4004,0;3.875,4.7361,0;3.8739,5.7361,0;4.3745,5.2366,0;-.0562,2.8841,0;-.9227,3.3832,0;-.739,2.7004,0;-1.1064,4.066,0;-.6073,4.9325,0;-1.2901,4.7488,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.9923,3.4352,0;1.4932,2.5687,0;.6267,3.0678,0;.2584,5.2995,0;

Duplicates ChEBI181029_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181029_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181029_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181029_s0.sdf

Formula	C₂₂H₂₄O₈
MW	416.43
InChIKey	QUSMURJIBTWAOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.5755
PSA	108.34
MR	110.514
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.28192
PM7_Total_Energy_ev	-5386.46534
PM7_Electronic_Energy_ev	-46399.01
PM7_Dipole_Debye	7.44958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	397.95
PM7_COSMO_Volue_cubic_ang	493
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.2723840971227705
OPENEYE_Name	[(1~{R})-2-hydroxy-1-[(4-methoxy-7-oxo-furo[3,2-g]chromen-9-yl)oxymethyl]-2-methyl-propyl] (~{E})-2-methylbut-2-enoate
SMILES	c1coc2c1c(c3c(c2OCC(C(C)(C)O)OC(=O)C(=CC)C)oc(=O)cc3)OC
Canonical_SMILES	C/C=C(/C(=O)O[C@@H](C(O)(C)C)COc1c2occc2c(c2c1oc(=O)cc2)OC)C
InChI	1/C22H24O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-20-18-14(9-10-27-18)17(26-5)13-7-8-16(23)30-19(13)20/h6-10,15,25H,11H2,1-5H3
InChI_3D	1S/C22H24O8/c1-6-12(2)21(24)29-15(22(3,4)25)11-28-20-18-14(9-10-27-18)17(26-5)13-7-8-16(23)30-19(13)20/h6-10,15,25H,11H2,1-5H3/b12-6+/t15-/m1/s1
AuxInfo	1/0/N:15,16,17,18,19,12,9,10,1,2,20,13,4,3,21,11,7,5,6,8,14,22,23,24,27,28,25,29,30,26/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;w12;s13;s12;s13;;;;;s20;s17s18s21;d11;d14;s2s5;s6s11;s22;s7s19;s8s20;s14s21;s1;s2;s9;s10;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s27;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;2.3736,6.1006,0;2.8745,5.2351,0;2.3753,4.3686,0;2.8727,6.9672,0;3.8745,5.2361,0;-.4894,3.1336,0;-.8568,4.4993,0;3.474,-2.0124,0;1.7428,3.0019,0;.8762,3.501,0;.0097,4.0002,0;-.8597,1.5079,0;2.8762,3.5031,0;4.4438,1.3027,0;.8737,1.5068,0;.5088,4.8667,0;2.6085,-1.5114,0;2.6093,2.5028,0;1.3753,4.3676,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;1.8736,6.1001,0;3.306,6.7176,0;2.4394,7.2167,0;3.1223,7.4004,0;3.875,4.7361,0;3.8739,5.7361,0;4.3745,5.2366,0;-.0562,2.8841,0;-.9227,3.3832,0;-.739,2.7004,0;-1.1064,4.066,0;-.6073,4.9325,0;-1.2901,4.7488,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.9923,3.4352,0;1.4932,2.5687,0;.6267,3.0678,0;.2584,5.2995,0;
Duplicates	ChEBI181029_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181029_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181029_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181029_s0.sdf