CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188221 (102577)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey COFJZDUAVQUGRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.1625

PSA 50.44

MR 55.687

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.06691

PM7_Total_Energy_ev -2425.71706

PM7_Electronic_Energy_ev -13993.95448

PM7_Dipole_Debye 5.1159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 233.74

PM7_COSMO_Volue_cubic_ang 245.44

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.6479111865200093

OPENEYE_Name 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one

SMILES c1c(c(c(=O)oc1C)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)cc(oc1=O)C)C

InChI 1/C11H14O3/c1-7(2)4-5-9-10(12)6-8(3)14-11(9)13/h4,6,12H,5H2,1-3H3

InChI_3D 1S/C11H14O3/c1-7(2)4-5-9-10(12)6-8(3)14-11(9)13/h4,6,12H,5H2,1-3H3

AuxInfo 1/0/N:9,10,8,6,11,1,7,4,2,3,5,14,12,13/E:(1,2)/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;d6;s4;s7;s7;s2s6;d5;s4s5;s3;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;3.4648,-.0063,0;-1.735,2.0001,0;3.4663,.9937,0;4.3301,-.5075,0;1.7328,-.0038,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;2.5974,-1.005,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;1.9834,.4289,0;1.4822,-.4364,0;.433,-1.25,0;

Duplicates ChEBI188221

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188221.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188221.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188221.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	COFJZDUAVQUGRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.1625
PSA	50.44
MR	55.687
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.06691
PM7_Total_Energy_ev	-2425.71706
PM7_Electronic_Energy_ev	-13993.95448
PM7_Dipole_Debye	5.1159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	233.74
PM7_COSMO_Volue_cubic_ang	245.44
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.6479111865200093
OPENEYE_Name	4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
SMILES	c1c(c(c(=O)oc1C)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)cc(oc1=O)C)C
InChI	1/C11H14O3/c1-7(2)4-5-9-10(12)6-8(3)14-11(9)13/h4,6,12H,5H2,1-3H3
InChI_3D	1S/C11H14O3/c1-7(2)4-5-9-10(12)6-8(3)14-11(9)13/h4,6,12H,5H2,1-3H3
AuxInfo	1/0/N:9,10,8,6,11,1,7,4,2,3,5,14,12,13/E:(1,2)/rA:28nCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;d6;s4;s7;s7;s2s6;d5;s4s5;s3;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;3.4648,-.0063,0;-1.735,2.0001,0;3.4663,.9937,0;4.3301,-.5075,0;1.7328,-.0038,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;2.5974,-1.005,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;1.9834,.4289,0;1.4822,-.4364,0;.433,-1.25,0;
Duplicates	ChEBI188221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188221.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188221.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188221.sdf