CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3854 (1523)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey VWBKXLDATRBPOE-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 6

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 1.39

logP 2.0411

PSA 69.67

MR 79.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.40513

PM7_Total_Energy_ev -3861.55241

PM7_Electronic_Energy_ev -30876.29749

PM7_Dipole_Debye 6.50177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 298.67

PM7_COSMO_Volue_cubic_ang 370.05

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 2.7243007360672977

OPENEYE_Name [(3~{a}~{R},4~{S},6~{S},6~{a}~{S},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethyl-3-methylene-2,9-dioxo-3~{a},4,5,6,6~{a},7,8,9~{b}-octahydroazuleno[4,5-b]furan-4-yl] acetate

SMILES C1(=C)C(=O)OC2C1C(CC(C3C2(C(=O)CC3)C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1C[C@H](C)[C@H]2[C@@]([C@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)CC2

InChI 1/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3

InChI_3D 1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1

AuxInfo 1/0/N:16,4,15,17,7,6,8,11,1,5,10,13,3,9,12,2,14,20,19,18,22,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s3;s6;;s1;s7;s8s10;s9;s8s9;s3s10s12;s5;s11;s14;d2;d3;d5;s2s12;s5s13;s4;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;-2.4148,.4177,0;2.0502,-2.7917,0;2.0965,-1.7773,0;;-1.1263,-1.4261,0;1.1461,-1.4195,0;.9159,-.4326,0;-.4879,-2.2137,0;-.9097,-.4394,0;.5121,-2.2129,0;-1.9199,1.2867,0;1.294,1.2761,0;-.3173,-3.7539,0;-2.7958,-3.4321,0;.7186,-3.997,0;-3.4148,.4118,0;-1.0396,-3.064,0;-1.9097,-.4453,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.4159,-.4298,0;-.9872,-2.2401,0;-1.0227,.0477,0;-1.4855,1.0393,0;-2.3544,1.5341,0;-1.6725,1.7212,0;.8058,1.3841,0;1.7822,1.168,0;1.4021,1.7643,0;-.7576,-3.5169,0;.123,-3.9908,0;-.5543,-4.1941,0;

Duplicates ChEBI3854

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3854.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	VWBKXLDATRBPOE-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	6
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	1.39
logP	2.0411
PSA	69.67
MR	79.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.40513
PM7_Total_Energy_ev	-3861.55241
PM7_Electronic_Energy_ev	-30876.29749
PM7_Dipole_Debye	6.50177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	298.67
PM7_COSMO_Volue_cubic_ang	370.05
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	2.7243007360672977
OPENEYE_Name	[(3~{a}~{R},4~{S},6~{S},6~{a}~{S},9~{a}~{R},9~{b}~{R})-6,9~{a}-dimethyl-3-methylene-2,9-dioxo-3~{a},4,5,6,6~{a},7,8,9~{b}-octahydroazuleno[4,5-b]furan-4-yl] acetate
SMILES	C1(=C)C(=O)OC2C1C(CC(C3C2(C(=O)CC3)C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@H](C)[C@H]2[C@@]([C@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)CC2
InChI	1/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3
InChI_3D	1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1
AuxInfo	1/0/N:16,4,15,17,7,6,8,11,1,5,10,13,3,9,12,2,14,20,19,18,22,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s3;s6;;s1;s7;s8s10;s9;s8s9;s3s10s12;s5;s11;s14;d2;d3;d5;s2s12;s5s13;s4;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;-2.4148,.4177,0;2.0502,-2.7917,0;2.0965,-1.7773,0;;-1.1263,-1.4261,0;1.1461,-1.4195,0;.9159,-.4326,0;-.4879,-2.2137,0;-.9097,-.4394,0;.5121,-2.2129,0;-1.9199,1.2867,0;1.294,1.2761,0;-.3173,-3.7539,0;-2.7958,-3.4321,0;.7186,-3.997,0;-3.4148,.4118,0;-1.0396,-3.064,0;-1.9097,-.4453,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.4159,-.4298,0;-.9872,-2.2401,0;-1.0227,.0477,0;-1.4855,1.0393,0;-2.3544,1.5341,0;-1.6725,1.7212,0;.8058,1.3841,0;1.7822,1.168,0;1.4021,1.7643,0;-.7576,-3.5169,0;.123,-3.9908,0;-.5543,-4.1941,0;
Duplicates	ChEBI3854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3854.sdf