CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181980 (97299)

Formula C₁₁H₁₆O₅

MW 228.24

InChIKey IQQUGRMXXJTLNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

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 0.63

logP 0.8428

PSA 79.9

MR 57.9876

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.04456

PM7_Total_Energy_ev -3043.01014

PM7_Electronic_Energy_ev -18245.93967

PM7_Dipole_Debye 5.87355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 263.45

PM7_COSMO_Volue_cubic_ang 274.92

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 2.957152859359415

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

SMILES c1c(cc(oc1=O)C(C(CCC)O)O)OC

Canonical_SMILES CCC[C@H]([C@@H](c1cc(OC)cc(=O)o1)O)O

InChI 1/C11H16O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h5-6,8,11-12,14H,3-4H2,1-2H3

InChI_3D 1S/C11H16O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h5-6,8,11-12,14H,3-4H2,1-2H3/t8-,11+/m1/s1

AuxInfo 1/0/N:6,7,8,9,2,1,3,11,4,5,10,15,12,14,16,13/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;s6;s8;s4;s9s10;d5;s4s5;s10;s11;s3s7;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;5.205,3.9899,0;.866,-1.5,0;4.3375,3.4925,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;-1.735,2.0001,0;0,2.0104,0;2.2324,1.1326,0;2.1051,3.3651,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;4.0888,3.9262,0;4.5862,3.0587,0;3.2213,3.4288,0;3.7187,2.5613,0;1.4863,2.4339,0;2.8512,2.0638,0;2.7324,1.1312,0;2.3563,3.7974,0;

Duplicates ChEBI181980

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181980.sdf

Formula	C₁₁H₁₆O₅
MW	228.24
InChIKey	IQQUGRMXXJTLNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
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	0.63
logP	0.8428
PSA	79.9
MR	57.9876
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.04456
PM7_Total_Energy_ev	-3043.01014
PM7_Electronic_Energy_ev	-18245.93967
PM7_Dipole_Debye	5.87355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	263.45
PM7_COSMO_Volue_cubic_ang	274.92
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	2.957152859359415
OPENEYE_Name	6-[(1~{S},2~{R})-1,2-dihydroxypentyl]-4-methoxy-pyran-2-one
SMILES	c1c(cc(oc1=O)C(C(CCC)O)O)OC
Canonical_SMILES	CCC[C@H]([C@@H](c1cc(OC)cc(=O)o1)O)O
InChI	1/C11H16O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h5-6,8,11-12,14H,3-4H2,1-2H3
InChI_3D	1S/C11H16O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h5-6,8,11-12,14H,3-4H2,1-2H3/t8-,11+/m1/s1
AuxInfo	1/0/N:6,7,8,9,2,1,3,11,4,5,10,15,12,14,16,13/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;s6;s8;s4;s9s10;d5;s4s5;s10;s11;s3s7;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;5.205,3.9899,0;.866,-1.5,0;4.3375,3.4925,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;-1.735,2.0001,0;0,2.0104,0;2.2324,1.1326,0;2.1051,3.3651,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;4.0888,3.9262,0;4.5862,3.0587,0;3.2213,3.4288,0;3.7187,2.5613,0;1.4863,2.4339,0;2.8512,2.0638,0;2.7324,1.1312,0;2.3563,3.7974,0;
Duplicates	ChEBI181980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181980.sdf