CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2829 (862)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey NEIIKBWBBCJSQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.897

PSA 69.67

MR 79.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.15263

PM7_Total_Energy_ev -3861.66539

PM7_Electronic_Energy_ev -30911.5535

PM7_Dipole_Debye 5.81527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 297.53

PM7_COSMO_Volue_cubic_ang 369.64

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 2.8874382080329557

OPENEYE_Name [(1~{S},3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S},9~{a}~{R})-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] acetate

SMILES C1=CC2C(CC3C(C(C(=O)O3)C)C(C2(C1=O)C)OC(=O)C)C

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

InChI 1/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3

InChI_3D 1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1

AuxInfo 1/0/N:16,15,14,17,2,1,6,10,8,5,7,11,3,9,12,4,13,20,18,19,22,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s4;s8;s6s7;s6s9;s9;s3s7s12;s5;s8;s10;s13;d3;d4;d5;s4s11;s5s12;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;.3919,.9288,0;.7623,-.6595,0;5.0616,.0312,0;3.2681,-2.8647,0;3.0214,1.6323,0;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;1.6252,-.1385,0;3.8942,-3.6445,0;5.6038,-1.8173,0;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;3.6304,-1.9327,0;-.4869,-.1136,0;.1335,1.3568,0;2.9084,2.1194,0;3.4707,1.8518,0;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;3.5044,-3.9575,0;4.2841,-3.3314,0;4.2073,-4.0344,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;.9035,1.6121,0;1.3356,2.514,0;.6686,2.279,0;1.215,-1.9117,0;2.2137,-1.8608,0;1.7398,-2.3856,0;

Duplicates ChEBI2829;ChEBI6064

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2829.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	NEIIKBWBBCJSQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.897
PSA	69.67
MR	79.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.15263
PM7_Total_Energy_ev	-3861.66539
PM7_Electronic_Energy_ev	-30911.5535
PM7_Dipole_Debye	5.81527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	297.53
PM7_COSMO_Volue_cubic_ang	369.64
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	2.8874382080329557
OPENEYE_Name	[(1~{S},3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S},9~{a}~{R})-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] acetate
SMILES	C1=CC2C(CC3C(C(C(=O)O3)C)C(C2(C1=O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C
InChI	1/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3
InChI_3D	1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1
AuxInfo	1/0/N:16,15,14,17,2,1,6,10,8,5,7,11,3,9,12,4,13,20,18,19,22,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s4;s8;s6s7;s6s9;s9;s3s7s12;s5;s8;s10;s13;d3;d4;d5;s4s11;s5s12;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;.3919,.9288,0;.7623,-.6595,0;5.0616,.0312,0;3.2681,-2.8647,0;3.0214,1.6323,0;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;1.6252,-.1385,0;3.8942,-3.6445,0;5.6038,-1.8173,0;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;3.6304,-1.9327,0;-.4869,-.1136,0;.1335,1.3568,0;2.9084,2.1194,0;3.4707,1.8518,0;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;3.5044,-3.9575,0;4.2841,-3.3314,0;4.2073,-4.0344,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;.9035,1.6121,0;1.3356,2.514,0;.6686,2.279,0;1.215,-1.9117,0;2.2137,-1.8608,0;1.7398,-2.3856,0;
Duplicates	ChEBI2829;ChEBI6064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2829.sdf