CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182798 (97763)

Formula C₁₁H₁₈O₄

MW 214.26

InChIKey YFIMUDXPJZVJJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.3833

PSA 55.76

MR 55.9348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.66082

PM7_Total_Energy_ev -2775.338

PM7_Electronic_Energy_ev -16818.49047

PM7_Dipole_Debye 4.89636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 259.07

PM7_COSMO_Volue_cubic_ang 270.04

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 9.925

PM7_Global_Hardness_ev 4.9625

PM7_Global_Softness_ev 0.20151133501259447

PM7_Chemical_Potential_ev -5.3415

PM7_Electronigativity_ev 5.3415

PM7_Back_Donation_Energy_ev -1.240625

PM7_Electrophilicity_ev 2.874722644836272

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

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

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

InChI 1/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3

InChI_3D 1S/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1

AuxInfo 1/0/N:6,7,8,9,10,4,1,2,11,5,3,14,12,15,13/rA:33cCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;;s6;s8;s9;s5s10;d3;s3s5;s11;s2s7;s1;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/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;1.8182,4.0831,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;2.4108,2.7991,0;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;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;2.4957,2.3063,0;

Duplicates ChEBI182798

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182798.sdf

Formula	C₁₁H₁₈O₄
MW	214.26
InChIKey	YFIMUDXPJZVJJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.3833
PSA	55.76
MR	55.9348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.66082
PM7_Total_Energy_ev	-2775.338
PM7_Electronic_Energy_ev	-16818.49047
PM7_Dipole_Debye	4.89636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	259.07
PM7_COSMO_Volue_cubic_ang	270.04
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	9.925
PM7_Global_Hardness_ev	4.9625
PM7_Global_Softness_ev	0.20151133501259447
PM7_Chemical_Potential_ev	-5.3415
PM7_Electronigativity_ev	5.3415
PM7_Back_Donation_Energy_ev	-1.240625
PM7_Electrophilicity_ev	2.874722644836272
OPENEYE_Name	(2~{S})-2-[(1~{S})-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES	C1=C(CC(OC1=O)C(CCCC)O)OC
Canonical_SMILES	CCCC[C@@H]([C@@H]1CC(=CC(=O)O1)OC)O
InChI	1/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3
InChI_3D	1S/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
AuxInfo	1/0/N:6,7,8,9,10,4,1,2,11,5,3,14,12,15,13/rA:33cCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;;s6;s8;s9;s5s10;d3;s3s5;s11;s2s7;s1;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/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;1.8182,4.0831,0;1.4725,3.1448,0;-1.735,2.0001,0;0,2.0104,0;2.4108,2.7991,0;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;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;2.4957,2.3063,0;
Duplicates	ChEBI182798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182798.sdf