CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182203_s0 (97423)

Formula C₁₇H₂₆O₆

MW 326.39

InChIKey IVEJMWCGEFICJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

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 1.73

logP 1.6496

PSA 89.9

MR 85.1768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.88306

PM7_Total_Energy_ev -4211.6488

PM7_Electronic_Energy_ev -34006.70085

PM7_Dipole_Debye 5.77256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.072

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 337.76

PM7_COSMO_Volue_cubic_ang 422.23

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 10.072

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -5.463

PM7_Electronigativity_ev 5.463

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 3.2376186808418312

OPENEYE_Name [(1~{S},5~{S},6~{S})-5-acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-cyclohex-3-en-1-yl] 3-methylbutanoate

SMILES C1=C(C(=O)C(C(C1OC(=O)C)C(C)C)OC(=O)CC(C)C)CO

Canonical_SMILES OCC1=C[C@H](OC(=O)C)[C@@H]([C@@H](C1=O)OC(=O)CC(C)C)C(C)C

InChI 1/C17H26O6/c1-9(2)6-14(20)23-17-15(10(3)4)13(22-11(5)19)7-12(8-18)16(17)21/h7,9-10,13,15,17-18H,6,8H2,1-5H3

InChI_3D 1S/C17H26O6/c1-9(2)6-14(20)23-17-15(10(3)4)13(22-11(5)19)7-12(8-18)16(17)21/h7,9-10,13,15,17-18H,6,8H2,1-5H3/t13-,15-,17-/m0/s1

AuxInfo 1/0/N:12,13,10,11,9,15,1,14,17,16,4,2,6,5,8,3,7,21,19,20,18,22,23/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s3;s6s7;s4;;;;;s2;s5;s8s10s11;s12s13s15;d3;d4;d5;s14;s4s6;s5s7;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s21;/rC:-.8675,.4975,0;;.8675,.4975,0;-2.9305,.2551,0;2.1987,2.6108,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.9149,.0795,0;-.3627,3.9931,0;-1.7718,4.1135,0;1.9518,4.8332,0;3.2358,5.4258,0;0,-1,0;2.5444,3.5492,0;-1.1275,3.3488,0;2.8901,4.4875,0;1.7328,-.0038,0;-2.2862,-.5097,0;2.8385,1.8422,0;0,-2,0;-2.5903,1.1954,0;1.2132,2.441,0;-1.3001,.2469,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.8272,-.4128,0;-4.0027,.5717,0;-4.4072,-.0083,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;1.7789,4.364,0;2.1246,5.3024,0;1.4826,5.0061,0;2.7667,5.5987,0;3.705,5.253,0;3.4087,5.895,0;.5,-1,0;-.5,-1,0;2.0752,3.722,0;3.0136,3.3763,0;-1.5099,3.0266,0;3.3593,4.3146,0;.433,-2.25,0;

Duplicates ChEBI182203_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182203_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182203_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182203_s0.sdf

Formula	C₁₇H₂₆O₆
MW	326.39
InChIKey	IVEJMWCGEFICJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
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	1.73
logP	1.6496
PSA	89.9
MR	85.1768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.88306
PM7_Total_Energy_ev	-4211.6488
PM7_Electronic_Energy_ev	-34006.70085
PM7_Dipole_Debye	5.77256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.072
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	337.76
PM7_COSMO_Volue_cubic_ang	422.23
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	10.072
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-5.463
PM7_Electronigativity_ev	5.463
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	3.2376186808418312
OPENEYE_Name	[(1~{S},5~{S},6~{S})-5-acetoxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-cyclohex-3-en-1-yl] 3-methylbutanoate
SMILES	C1=C(C(=O)C(C(C1OC(=O)C)C(C)C)OC(=O)CC(C)C)CO
Canonical_SMILES	OCC1=C[C@H](OC(=O)C)[C@@H]([C@@H](C1=O)OC(=O)CC(C)C)C(C)C
InChI	1/C17H26O6/c1-9(2)6-14(20)23-17-15(10(3)4)13(22-11(5)19)7-12(8-18)16(17)21/h7,9-10,13,15,17-18H,6,8H2,1-5H3
InChI_3D	1S/C17H26O6/c1-9(2)6-14(20)23-17-15(10(3)4)13(22-11(5)19)7-12(8-18)16(17)21/h7,9-10,13,15,17-18H,6,8H2,1-5H3/t13-,15-,17-/m0/s1
AuxInfo	1/0/N:12,13,10,11,9,15,1,14,17,16,4,2,6,5,8,3,7,21,19,20,18,22,23/E:(1,2)(3,4)/rA:49cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s3;s6s7;s4;;;;;s2;s5;s8s10s11;s12s13s15;d3;d4;d5;s14;s4s6;s5s7;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s21;/rC:-.8675,.4975,0;;.8675,.4975,0;-2.9305,.2551,0;2.1987,2.6108,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.9149,.0795,0;-.3627,3.9931,0;-1.7718,4.1135,0;1.9518,4.8332,0;3.2358,5.4258,0;0,-1,0;2.5444,3.5492,0;-1.1275,3.3488,0;2.8901,4.4875,0;1.7328,-.0038,0;-2.2862,-.5097,0;2.8385,1.8422,0;0,-2,0;-2.5903,1.1954,0;1.2132,2.441,0;-1.3001,.2469,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.8272,-.4128,0;-4.0027,.5717,0;-4.4072,-.0083,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;1.7789,4.364,0;2.1246,5.3024,0;1.4826,5.0061,0;2.7667,5.5987,0;3.705,5.253,0;3.4087,5.895,0;.5,-1,0;-.5,-1,0;2.0752,3.722,0;3.0136,3.3763,0;-1.5099,3.0266,0;3.3593,4.3146,0;.433,-2.25,0;
Duplicates	ChEBI182203_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182203_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182203_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182203_s0.sdf