CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8770 (3922)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey UAGDSHSRQZJWSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.424

PSA 89.9

MR 89.8288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.84817

PM7_Total_Energy_ev -4428.64375

PM7_Electronic_Energy_ev -37880.30565

PM7_Dipole_Debye 6.1256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.074

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 325.7

PM7_COSMO_Volue_cubic_ang 419.57

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 10.074

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 2.8092799845440495

OPENEYE_Name [(1~{S},3~{a}~{S},4~{R},5~{S},5~{a}~{S},8~{a}~{R},9~{S},9~{a}~{S})-4-hydroxy-1,5,8~{a}-trimethyl-2,8-dioxo-3~{a},4,5,5~{a},9,9~{a}-hexahydro-1~{H}-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate

SMILES C1=CC2C(C(C3C(C(C(=O)O3)C)C(C2(C1=O)C)OC(=O)C(=C)C)O)C

Canonical_SMILES O=C1O[C@H]2[C@@H]([C@@H]1C)[C@H](OC(=O)C(=C)C)[C@]1([C@H]([C@@H]([C@H]2O)C)C=CC1=O)C

InChI 1/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3

InChI_3D 1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1

AuxInfo 1/0/N:5,16,18,17,19,2,1,6,11,9,8,3,10,14,12,13,7,4,15,20,24,22,21,23,25/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s6;s2;s4;s9;s8;s10;s10;s11s12;s3s8s13;s6;s9;s11;s15;d3;d4;d7;s4s12;s14;s7s13;s1;s2;s5;s5;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:;.3919,.9288,0;.7623,-.6595,0;5.0616,.0312,0;3.532,-4.5766,0;3.8942,-3.6445,0;3.2681,-2.8647,0;1.3962,.8431,0;4.3089,-.6401,0;3.438,-.1317,0;2.0214,1.631,0;3.6524,.8536,0;2.5347,-.5681,0;3.0214,1.6323,0;1.6252,-.1385,0;4.8826,-3.4921,0;5.0489,-1.3128,0;1.1195,2.063,0;1.7143,-1.8862,0;.6774,-1.6559,0;6.0388,-.1813,0;2.2798,-3.0171,0;4.6557,.9542,0;2.6261,3.3371,0;3.6304,-1.9327,0;-.4869,-.1136,0;.1335,1.3568,0;3.8451,-4.9664,0;3.0378,-4.6527,0;1.8841,.7336,0;4.0131,-1.0432,0;3.0453,.1778,0;2.1318,2.1187,0;3.9852,.4804,0;2.2251,-.9607,0;3.4707,1.8518,0;4.8064,-2.998,0;4.9587,-3.9863,0;5.3767,-3.416,0;5.3852,-.9428,0;4.7125,-1.6827,0;5.4188,-1.6491,0;.9035,1.6121,0;1.3356,2.514,0;.6686,2.279,0;2.2137,-1.8608,0;1.215,-1.9117,0;1.7398,-2.3856,0;2.9914,3.6784,0;

Duplicates ChEBI8770

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8770.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8770.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8770.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	UAGDSHSRQZJWSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.424
PSA	89.9
MR	89.8288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.84817
PM7_Total_Energy_ev	-4428.64375
PM7_Electronic_Energy_ev	-37880.30565
PM7_Dipole_Debye	6.1256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.074
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	325.7
PM7_COSMO_Volue_cubic_ang	419.57
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	10.074
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	2.8092799845440495
OPENEYE_Name	[(1~{S},3~{a}~{S},4~{R},5~{S},5~{a}~{S},8~{a}~{R},9~{S},9~{a}~{S})-4-hydroxy-1,5,8~{a}-trimethyl-2,8-dioxo-3~{a},4,5,5~{a},9,9~{a}-hexahydro-1~{H}-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate
SMILES	C1=CC2C(C(C3C(C(C(=O)O3)C)C(C2(C1=O)C)OC(=O)C(=C)C)O)C
Canonical_SMILES	O=C1O[C@H]2[C@@H]([C@@H]1C)[C@H](OC(=O)C(=C)C)[C@]1([C@H]([C@@H]([C@H]2O)C)C=CC1=O)C
InChI	1/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3
InChI_3D	1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1
AuxInfo	1/0/N:5,16,18,17,19,2,1,6,11,9,8,3,10,14,12,13,7,4,15,20,24,22,21,23,25/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s6;s2;s4;s9;s8;s10;s10;s11s12;s3s8s13;s6;s9;s11;s15;d3;d4;d7;s4s12;s14;s7s13;s1;s2;s5;s5;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:;.3919,.9288,0;.7623,-.6595,0;5.0616,.0312,0;3.532,-4.5766,0;3.8942,-3.6445,0;3.2681,-2.8647,0;1.3962,.8431,0;4.3089,-.6401,0;3.438,-.1317,0;2.0214,1.631,0;3.6524,.8536,0;2.5347,-.5681,0;3.0214,1.6323,0;1.6252,-.1385,0;4.8826,-3.4921,0;5.0489,-1.3128,0;1.1195,2.063,0;1.7143,-1.8862,0;.6774,-1.6559,0;6.0388,-.1813,0;2.2798,-3.0171,0;4.6557,.9542,0;2.6261,3.3371,0;3.6304,-1.9327,0;-.4869,-.1136,0;.1335,1.3568,0;3.8451,-4.9664,0;3.0378,-4.6527,0;1.8841,.7336,0;4.0131,-1.0432,0;3.0453,.1778,0;2.1318,2.1187,0;3.9852,.4804,0;2.2251,-.9607,0;3.4707,1.8518,0;4.8064,-2.998,0;4.9587,-3.9863,0;5.3767,-3.416,0;5.3852,-.9428,0;4.7125,-1.6827,0;5.4188,-1.6491,0;.9035,1.6121,0;1.3356,2.514,0;.6686,2.279,0;2.2137,-1.8608,0;1.215,-1.9117,0;1.7398,-2.3856,0;2.9914,3.6784,0;
Duplicates	ChEBI8770
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8770.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8770.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8770.sdf