CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6459 (2846)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey BDTUWJXMQGOJIJ-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 3

Unbranched_Chain 2

Chiral_Centers 5

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 1.35

logP 2.0427

PSA 69.67

MR 79.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.83389

PM7_Total_Energy_ev -3861.28527

PM7_Electronic_Energy_ev -31247.81151

PM7_Dipole_Debye 6.91444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 290.59

PM7_COSMO_Volue_cubic_ang 367.59

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 9.714

PM7_Global_Hardness_ev 4.857

PM7_Global_Softness_ev 0.20588840848260243

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.21425

PM7_Electrophilicity_ev 2.5921684167181387

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

SMILES C1(=C)C(=O)OC2C1CCC(C3C2(C(=O)CC3)COC(=O)C)C

Canonical_SMILES CC(=O)OC[C@@]12C(=O)CC[C@H]1[C@@H](C)CC[C@@H]1[C@H]2OC(=O)C1=C

InChI 1/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3

InChI_3D 1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3/t9-,12-,13-,15+,17-/m0/s1

AuxInfo 1/0/N:16,4,15,9,8,7,6,17,12,1,5,10,11,3,13,2,14,20,19,18,22,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s3;s6;;s8;s1s8;s7;s9s11;s10;s3s11s13;s5;s12;s14;d2;d3;d5;s2s13;s5s17;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;-.2656,-5.4851,0;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;1.1461,-1.4195,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;-.7396,-6.3657,0;1.294,1.2761,0;-.3173,-3.7539,0;-2.7958,-3.4321,0;.7186,-3.997,0;.7339,-5.4553,0;-1.0396,-3.064,0;-.7913,-4.6344,0;-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;.6584,-1.3092,0;1.4159,-.4298,0;-.9872,-2.2401,0;-.2993,-6.6027,0;-1.1799,-6.1287,0;-.9766,-6.806,0;.8058,1.3841,0;1.7822,1.168,0;1.4021,1.7642,0;.123,-3.9908,0;-.7576,-3.5169,0;

Duplicates ChEBI6459

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6459.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	BDTUWJXMQGOJIJ-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	3
Unbranched_Chain	2
Chiral_Centers	5
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	1.35
logP	2.0427
PSA	69.67
MR	79.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.83389
PM7_Total_Energy_ev	-3861.28527
PM7_Electronic_Energy_ev	-31247.81151
PM7_Dipole_Debye	6.91444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	290.59
PM7_COSMO_Volue_cubic_ang	367.59
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	9.714
PM7_Global_Hardness_ev	4.857
PM7_Global_Softness_ev	0.20588840848260243
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.21425
PM7_Electrophilicity_ev	2.5921684167181387
OPENEYE_Name	[(3~{a}~{S},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{R})-6-methyl-3-methylene-2,9-dioxo-3~{a},4,5,6,6~{a},7,8,9~{b}-octahydroazuleno[4,5-b]furan-9~{a}-yl]methyl acetate
SMILES	C1(=C)C(=O)OC2C1CCC(C3C2(C(=O)CC3)COC(=O)C)C
Canonical_SMILES	CC(=O)OC[C@@]12C(=O)CC[C@H]1[C@@H](C)CC[C@@H]1[C@H]2OC(=O)C1=C
InChI	1/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3
InChI_3D	1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3/t9-,12-,13-,15+,17-/m0/s1
AuxInfo	1/0/N:16,4,15,9,8,7,6,17,12,1,5,10,11,3,13,2,14,20,19,18,22,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s3;s6;;s8;s1s8;s7;s9s11;s10;s3s11s13;s5;s12;s14;d2;d3;d5;s2s13;s5s17;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;-.2656,-5.4851,0;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;1.1461,-1.4195,0;.9159,-.4326,0;-.4879,-2.2137,0;.5121,-2.2129,0;-.7396,-6.3657,0;1.294,1.2761,0;-.3173,-3.7539,0;-2.7958,-3.4321,0;.7186,-3.997,0;.7339,-5.4553,0;-1.0396,-3.064,0;-.7913,-4.6344,0;-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;.6584,-1.3092,0;1.4159,-.4298,0;-.9872,-2.2401,0;-.2993,-6.6027,0;-1.1799,-6.1287,0;-.9766,-6.806,0;.8058,1.3841,0;1.7822,1.168,0;1.4021,1.7642,0;.123,-3.9908,0;-.7576,-3.5169,0;
Duplicates	ChEBI6459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6459.sdf