CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182459_s0 (97562)

Formula C₁₁H₁₆O₅

MW 228.24

InChIKey BSXCHPRMOOSCRM-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 6

Unbranched_Chain 2

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 -0.03

logP 0.625

PSA 79.9

MR 58.1466

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.37822

PM7_Total_Energy_ev -3042.88754

PM7_Electronic_Energy_ev -18970.46774

PM7_Dipole_Debye 4.46375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 250.54

PM7_COSMO_Volue_cubic_ang 279.72

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 3.0409523031779426

OPENEYE_Name 5-(hydroxymethyl)-6-[(1~{R},2~{S})-2-hydroxy-1-methyl-propyl]-4-methoxy-pyran-2-one

SMILES c1c(c(c(oc1=O)C(C)C(C)O)CO)OC

Canonical_SMILES OCc1c(OC)cc(=O)oc1[C@@H]([C@@H](O)C)C

InChI 1/C11H16O5/c1-6(7(2)13)11-8(5-12)9(15-3)4-10(14)16-11/h4,6-7,12-13H,5H2,1-3H3

InChI_3D 1S/C11H16O5/c1-6(7(2)13)11-8(5-12)9(15-3)4-10(14)16-11/h4,6-7,12-13H,5H2,1-3H3/t6-,7+/m1/s1

AuxInfo 1/0/N:6,7,8,1,9,10,11,2,3,5,4,14,15,12,16,13/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;;s2;s4s6;s7s10;d5;s4s5;s9;s11;s3s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.6025,2.4976,0;.7401,3.7351,0;.866,-1.5,0;2.3818,-.3797,0;1.735,2.0001,0;1.2376,2.8676,0;-1.735,2.0001,0;0,2.0104,0;3.2471,-.881,0;2.1051,3.3651,0;0,-1,0;-1.3001,.2469,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.1739,3.9839,0;.3064,3.4864,0;.4914,4.1689,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.1311,-.8123,0;2.6324,.053,0;1.9837,1.5664,0;.8038,2.6189,0;3.2463,-1.381,0;2.1065,3.8651,0;

Duplicates ChEBI182459_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182459_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182459_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182459_s0.sdf

Formula	C₁₁H₁₆O₅
MW	228.24
InChIKey	BSXCHPRMOOSCRM-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	6
Unbranched_Chain	2
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	-0.03
logP	0.625
PSA	79.9
MR	58.1466
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.37822
PM7_Total_Energy_ev	-3042.88754
PM7_Electronic_Energy_ev	-18970.46774
PM7_Dipole_Debye	4.46375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	250.54
PM7_COSMO_Volue_cubic_ang	279.72
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	3.0409523031779426
OPENEYE_Name	5-(hydroxymethyl)-6-[(1~{R},2~{S})-2-hydroxy-1-methyl-propyl]-4-methoxy-pyran-2-one
SMILES	c1c(c(c(oc1=O)C(C)C(C)O)CO)OC
Canonical_SMILES	OCc1c(OC)cc(=O)oc1[C@@H]([C@@H](O)C)C
InChI	1/C11H16O5/c1-6(7(2)13)11-8(5-12)9(15-3)4-10(14)16-11/h4,6-7,12-13H,5H2,1-3H3
InChI_3D	1S/C11H16O5/c1-6(7(2)13)11-8(5-12)9(15-3)4-10(14)16-11/h4,6-7,12-13H,5H2,1-3H3/t6-,7+/m1/s1
AuxInfo	1/0/N:6,7,8,1,9,10,11,2,3,5,4,14,15,12,16,13/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;;s2;s4s6;s7s10;d5;s4s5;s9;s11;s3s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.6025,2.4976,0;.7401,3.7351,0;.866,-1.5,0;2.3818,-.3797,0;1.735,2.0001,0;1.2376,2.8676,0;-1.735,2.0001,0;0,2.0104,0;3.2471,-.881,0;2.1051,3.3651,0;0,-1,0;-1.3001,.2469,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.1739,3.9839,0;.3064,3.4864,0;.4914,4.1689,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.1311,-.8123,0;2.6324,.053,0;1.9837,1.5664,0;.8038,2.6189,0;3.2463,-1.381,0;2.1065,3.8651,0;
Duplicates	ChEBI182459_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182459_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182459_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182459_s0.sdf