CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182009 (97318)

Formula C₁₁H₁₈O₅

MW 230.26

InChIKey YLHOHANRUSKHKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.3541

PSA 75.99

MR 57.0966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.20537

PM7_Total_Energy_ev -3070.56319

PM7_Electronic_Energy_ev -19154.83738

PM7_Dipole_Debye 5.86603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 262.99

PM7_COSMO_Volue_cubic_ang 281.93

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 9.907

PM7_Global_Hardness_ev 4.9535

PM7_Global_Softness_ev 0.2018774603815484

PM7_Chemical_Potential_ev -5.3935

PM7_Electronigativity_ev 5.3935

PM7_Back_Donation_Energy_ev -1.238375

PM7_Electrophilicity_ev 2.936291738164934

OPENEYE_Name (2~{S})-2-[(1~{S},2~{R})-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one

SMILES C1=C(CC(OC1=O)C(C(CCC)O)O)OC

Canonical_SMILES CCC[C@H]([C@@H]([C@@H]1CC(=CC(=O)O1)OC)O)O

InChI 1/C11H18O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h6,8-9,11-12,14H,3-5H2,1-2H3

InChI_3D 1S/C11H18O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h6,8-9,11-12,14H,3-5H2,1-2H3/t8-,9+,11+/m1/s1

AuxInfo 1/0/N:6,7,8,9,4,1,2,11,5,3,10,15,12,14,16,13/rA:34cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;;s6;s8;s5;s9s10;d3;s3s5;s10;s11;s2s7;s1;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.8554,6.8982,0;.866,-1.5,0;2.5096,5.9598,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;-1.735,2.0001,0;0,2.0104,0;2.4108,2.7991,0;2.7566,3.7374,0;0,-1,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;2.3862,7.071,0;3.3245,6.7253,0;3.0282,7.3673,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.9788,5.787,0;2.0405,6.1327,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;1.349,4.256,0;2.4957,2.3063,0;3.1408,4.0573,0;

Duplicates ChEBI182009

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182009.sdf

Formula	C₁₁H₁₈O₅
MW	230.26
InChIKey	YLHOHANRUSKHKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.3541
PSA	75.99
MR	57.0966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.20537
PM7_Total_Energy_ev	-3070.56319
PM7_Electronic_Energy_ev	-19154.83738
PM7_Dipole_Debye	5.86603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	262.99
PM7_COSMO_Volue_cubic_ang	281.93
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	9.907
PM7_Global_Hardness_ev	4.9535
PM7_Global_Softness_ev	0.2018774603815484
PM7_Chemical_Potential_ev	-5.3935
PM7_Electronigativity_ev	5.3935
PM7_Back_Donation_Energy_ev	-1.238375
PM7_Electrophilicity_ev	2.936291738164934
OPENEYE_Name	(2~{S})-2-[(1~{S},2~{R})-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES	C1=C(CC(OC1=O)C(C(CCC)O)O)OC
Canonical_SMILES	CCC[C@H]([C@@H]([C@@H]1CC(=CC(=O)O1)OC)O)O
InChI	1/C11H18O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h6,8-9,11-12,14H,3-5H2,1-2H3
InChI_3D	1S/C11H18O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h6,8-9,11-12,14H,3-5H2,1-2H3/t8-,9+,11+/m1/s1
AuxInfo	1/0/N:6,7,8,9,4,1,2,11,5,3,10,15,12,14,16,13/rA:34cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;;s6;s8;s5;s9s10;d3;s3s5;s10;s11;s2s7;s1;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.8554,6.8982,0;.866,-1.5,0;2.5096,5.9598,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;-1.735,2.0001,0;0,2.0104,0;2.4108,2.7991,0;2.7566,3.7374,0;0,-1,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;2.3862,7.071,0;3.3245,6.7253,0;3.0282,7.3673,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.9788,5.787,0;2.0405,6.1327,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;1.349,4.256,0;2.4957,2.3063,0;3.1408,4.0573,0;
Duplicates	ChEBI182009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182009.sdf