CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9498 (4332)

Formula C₁₇H₂₂O₆

MW 322.36

InChIKey DKYQYDPTWYXAFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

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 0.12

logP 1.1576

PSA 89.9

MR 80.7268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.16911

PM7_Total_Energy_ev -4156.93781

PM7_Electronic_Energy_ev -32835.29207

PM7_Dipole_Debye 9.40186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 315.63

PM7_COSMO_Volue_cubic_ang 380.44

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 9.814

PM7_Global_Hardness_ev 4.907

PM7_Global_Softness_ev 0.2037905033625433

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.22675

PM7_Electrophilicity_ev 2.6399123700835543

OPENEYE_Name [(3~{a}~{S},6~{R},6~{a}~{R},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-9~{a}-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-6-yl]methyl acetate

SMILES C1(=C)C(=O)OC2C1CCC(C3(C2(C(=O)CC3)C)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CCC3=O)C)OC(=O)C2=C

InChI 1/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3

InChI_3D 1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1

AuxInfo 1/0/N:4,15,16,9,8,6,7,17,1,5,11,10,3,12,2,13,14,20,19,18,22,23,21/rA:45cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s3;s6;;s8;s1s8;s9;s10;s3s12;s7s11s13;s5;s13;s11;d2;d3;d5;s2s12;s14;s5s17;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;.6105,2.1955,0;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;1.1461,-1.4195,0;.8266,3.1718,0;-.3173,-3.7539,0;1.132,.5438,0;-2.7958,-3.4321,0;.7186,-3.997,0;-.3431,1.8944,0;-1.0396,-3.064,0;.1708,-1.1988,0;1.348,1.5202,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;1.4159,-.4298,0;-.9872,-2.2401,0;1.3148,3.0638,0;.3384,3.2799,0;.9346,3.66,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;.6438,.6518,0;1.6202,.4357,0;.0225,-.7213,0;

Duplicates ChEBI9498

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9498.sdf

Formula	C₁₇H₂₂O₆
MW	322.36
InChIKey	DKYQYDPTWYXAFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
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	0.12
logP	1.1576
PSA	89.9
MR	80.7268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.16911
PM7_Total_Energy_ev	-4156.93781
PM7_Electronic_Energy_ev	-32835.29207
PM7_Dipole_Debye	9.40186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	315.63
PM7_COSMO_Volue_cubic_ang	380.44
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	9.814
PM7_Global_Hardness_ev	4.907
PM7_Global_Softness_ev	0.2037905033625433
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.22675
PM7_Electrophilicity_ev	2.6399123700835543
OPENEYE_Name	[(3~{a}~{S},6~{R},6~{a}~{R},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-9~{a}-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-6-yl]methyl acetate
SMILES	C1(=C)C(=O)OC2C1CCC(C3(C2(C(=O)CC3)C)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CCC3=O)C)OC(=O)C2=C
InChI	1/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3
InChI_3D	1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1
AuxInfo	1/0/N:4,15,16,9,8,6,7,17,1,5,11,10,3,12,2,13,14,20,19,18,22,23,21/rA:45cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s3;s6;;s8;s1s8;s9;s10;s3s12;s7s11s13;s5;s13;s11;d2;d3;d5;s2s12;s14;s5s17;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;.6105,2.1955,0;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;1.1461,-1.4195,0;.8266,3.1718,0;-.3173,-3.7539,0;1.132,.5438,0;-2.7958,-3.4321,0;.7186,-3.997,0;-.3431,1.8944,0;-1.0396,-3.064,0;.1708,-1.1988,0;1.348,1.5202,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;1.4159,-.4298,0;-.9872,-2.2401,0;1.3148,3.0638,0;.3384,3.2799,0;.9346,3.66,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;.6438,.6518,0;1.6202,.4357,0;.0225,-.7213,0;
Duplicates	ChEBI9498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9498.sdf