CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196350 (2539126)

Formula C₁₀H₁₆O₄

MW 200.23

InChIKey GRNUSIMZMRXNGW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.38

PSA 66.76

MR 51.2806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.90806

PM7_Total_Energy_ev -2625.91185

PM7_Electronic_Energy_ev -15435.40357

PM7_Dipole_Debye 7.58292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev 0.22

PM7_COSMO_Area_square_ang 234.4

PM7_COSMO_Volue_cubic_ang 254.81

PM7_Electron_Affinity_ev -0.22

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 10.558

PM7_Global_Hardness_ev 5.279

PM7_Global_Softness_ev 0.18942981625307823

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.31975

PM7_Electrophilicity_ev 2.4240842015533244

OPENEYE_Name (4~{S},5~{R})-4-hydroxy-5-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-4-methyl-tetrahydrofuran-2-one

SMILES C1(=O)CC(C(O1)C=CC(C)(C)O)(C)O

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

InChI 1/C10H16O4/c1-9(2,12)5-4-7-10(3,13)6-8(11)14-7/h4-5,7,12-13H,6H2,1-3H3

InChI_3D 1S/C10H16O4/c1-9(2,12)5-4-7-10(3,13)6-8(11)14-7/h4-5,7,12-13H,6H2,1-3H3/b5-4+/t7-,10+/m1/s1

AuxInfo 1/0/N:8,9,7,2,3,4,5,1,10,6,11,14,13,12/E:(1,2)/rA:30cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;w2;s1;s2;s4s5;s6;;;s3s8s9;d1;s1s5;s6;s10;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;/rC:-.3065,.9518,0;1.8142,1.8173,0;2.8142,1.8162,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;2.4496,3.1826,0;4.1806,2.1808,0;3.3151,2.6817,0;-1.2577,1.2604,0;.5008,1.5426,0;.8172,-1.7403,0;3.8161,3.5472,0;1.5647,2.2506,0;3.0638,1.3829,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;2.1992,2.7499,0;2.7001,3.6154,0;2.0169,3.4331,0;4.4311,2.6135,0;3.9302,1.7481,0;4.6134,1.9303,0;1.2214,-2.0345,0;3.5665,3.9805,0;

Duplicates CHEMBL5196350

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196350.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196350.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196350.sdf

Formula	C₁₀H₁₆O₄
MW	200.23
InChIKey	GRNUSIMZMRXNGW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.38
PSA	66.76
MR	51.2806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.90806
PM7_Total_Energy_ev	-2625.91185
PM7_Electronic_Energy_ev	-15435.40357
PM7_Dipole_Debye	7.58292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	0.22
PM7_COSMO_Area_square_ang	234.4
PM7_COSMO_Volue_cubic_ang	254.81
PM7_Electron_Affinity_ev	-0.22
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	10.558
PM7_Global_Hardness_ev	5.279
PM7_Global_Softness_ev	0.18942981625307823
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.31975
PM7_Electrophilicity_ev	2.4240842015533244
OPENEYE_Name	(4~{S},5~{R})-4-hydroxy-5-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-4-methyl-tetrahydrofuran-2-one
SMILES	C1(=O)CC(C(O1)C=CC(C)(C)O)(C)O
Canonical_SMILES	CC(/C=C/[C@H]1OC(=O)C[C@]1(C)O)(O)C
InChI	1/C10H16O4/c1-9(2,12)5-4-7-10(3,13)6-8(11)14-7/h4-5,7,12-13H,6H2,1-3H3
InChI_3D	1S/C10H16O4/c1-9(2,12)5-4-7-10(3,13)6-8(11)14-7/h4-5,7,12-13H,6H2,1-3H3/b5-4+/t7-,10+/m1/s1
AuxInfo	1/0/N:8,9,7,2,3,4,5,1,10,6,11,14,13,12/E:(1,2)/rA:30cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;w2;s1;s2;s4s5;s6;;;s3s8s9;d1;s1s5;s6;s10;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;/rC:-.3065,.9518,0;1.8142,1.8173,0;2.8142,1.8162,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;2.4496,3.1826,0;4.1806,2.1808,0;3.3151,2.6817,0;-1.2577,1.2604,0;.5008,1.5426,0;.8172,-1.7403,0;3.8161,3.5472,0;1.5647,2.2506,0;3.0638,1.3829,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;2.1992,2.7499,0;2.7001,3.6154,0;2.0169,3.4331,0;4.4311,2.6135,0;3.9302,1.7481,0;4.6134,1.9303,0;1.2214,-2.0345,0;3.5665,3.9805,0;
Duplicates	CHEMBL5196350
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196350.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196350.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196350.sdf