CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2723 (787)

Formula C₁₇H₂₀O₅

MW 304.34

InChIKey DCNRYQODUSSOKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

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 1.31

logP 1.8171

PSA 69.67

MR 79.053

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.95862

PM7_Total_Energy_ev -3833.83477

PM7_Electronic_Energy_ev -30013.59747

PM7_Dipole_Debye 5.75944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.159

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 295.71

PM7_COSMO_Volue_cubic_ang 366.11

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 10.159

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 2.8981069368627046

OPENEYE_Name [(3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S},9~{a}~{R})-5,8~{a}-dimethyl-1-methylene-2,8-dioxo-3~{a},4,5,5~{a},9,9~{a}-hexahydroazuleno[6,5-b]furan-9-yl] acetate

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

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

InChI 1/C17H20O5/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/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3

InChI_3D 1S/C17H20O5/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/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1

AuxInfo 1/0/N:16,6,15,17,2,1,8,11,3,7,9,12,4,10,13,5,14,20,18,19,22,21/rA:42cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;;s2;s3;s8s9;s8s10;s10;s4s9s13;s7;s11;s14;d4;d5;d7;s5s12;s7s13;s1;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-.7527,-.6713,0;-5.0616,-.0312,0;-4.3842,-1.6871,0;-2.263,-2.3111,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.4364,-.1697,0;-2.0402,1.6011,0;-3.6654,.8119,0;-2.5269,-.5993,0;-1.6236,-.1629,0;-1.6369,-3.0909,0;-2.4355,3.3059,0;-.1123,-1.0452,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-3.2514,-2.4635,0;-4.6697,.8976,0;-1.9008,-1.379,0;.4886,-.1062,0;-.1539,1.3548,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.5909,1.8206,0;-3.9926,.4338,0;-2.8365,-.9919,0;-1.2471,-2.7778,0;-2.0268,-3.4039,0;-1.3239,-3.4808,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;.1398,-.6134,0;-.3643,-1.477,0;.3195,-1.2972,0;

Duplicates ChEBI2723;ChEBI6478;ChEBI69337

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2723.sdf

Formula	C₁₇H₂₀O₅
MW	304.34
InChIKey	DCNRYQODUSSOKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
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	1.31
logP	1.8171
PSA	69.67
MR	79.053
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.95862
PM7_Total_Energy_ev	-3833.83477
PM7_Electronic_Energy_ev	-30013.59747
PM7_Dipole_Debye	5.75944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.159
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	295.71
PM7_COSMO_Volue_cubic_ang	366.11
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	10.159
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	2.8981069368627046
OPENEYE_Name	[(3~{a}~{R},5~{R},5~{a}~{R},8~{a}~{R},9~{S},9~{a}~{R})-5,8~{a}-dimethyl-1-methylene-2,8-dioxo-3~{a},4,5,5~{a},9,9~{a}-hexahydroazuleno[6,5-b]furan-9-yl] acetate
SMILES	C1=CC2C(CC3C(C(=C)C(=O)O3)C(C2(C1=O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C
InChI	1/C17H20O5/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/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3
InChI_3D	1S/C17H20O5/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/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1
AuxInfo	1/0/N:16,6,15,17,2,1,8,11,3,7,9,12,4,10,13,5,14,20,18,19,22,21/rA:42cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;;s2;s3;s8s9;s8s10;s10;s4s9s13;s7;s11;s14;d4;d5;d7;s5s12;s7s13;s1;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.4059,.923,0;-4.2993,-.6907,0;-.7527,-.6713,0;-5.0616,-.0312,0;-4.3842,-1.6871,0;-2.263,-2.3111,0;-3.0402,1.5998,0;-1.4092,.8224,0;-3.4364,-.1697,0;-2.0402,1.6011,0;-3.6654,.8119,0;-2.5269,-.5993,0;-1.6236,-.1629,0;-1.6369,-3.0909,0;-2.4355,3.3059,0;-.1123,-1.0452,0;-.6529,-1.6663,0;-6.0355,-.2583,0;-3.2514,-2.4635,0;-4.6697,.8976,0;-1.9008,-1.379,0;.4886,-.1062,0;-.1539,1.3548,0;-3.974,-1.973,0;-4.8369,-1.8994,0;-3.4911,1.8158,0;-2.9298,2.0874,0;-1.8956,.7068,0;-3.0474,.1444,0;-1.5909,1.8206,0;-3.9926,.4338,0;-2.8365,-.9919,0;-1.2471,-2.7778,0;-2.0268,-3.4039,0;-1.3239,-3.4808,0;-1.9485,3.4188,0;-2.9226,3.1929,0;-2.5485,3.7929,0;.1398,-.6134,0;-.3643,-1.477,0;.3195,-1.2972,0;
Duplicates	ChEBI2723;ChEBI6478;ChEBI69337
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2723.sdf