CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181191_s0 (96839)

Formula C₁₄H₁₆O₄

MW 248.28

InChIKey KEYNBOUNPFJEST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.233

PSA 63.6

MR 66.8315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.69656

PM7_Total_Energy_ev -3117.44206

PM7_Electronic_Energy_ev -19687.02677

PM7_Dipole_Debye 7.33003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 278.63

PM7_COSMO_Volue_cubic_ang 294.53

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 3.0487972841623785

OPENEYE_Name (3~{R})-8-hydroxy-3-(4-oxopentyl)isochroman-1-one

SMILES c1cc2c(c(c1)O)C(=O)OC(C2)CCCC(=O)C

Canonical_SMILES CC(=O)CCC[C@@H]1Cc2cccc(c2C(=O)O1)O

InChI 1/C14H16O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,11,16H,2,4,6,8H2,1H3

InChI_3D 1S/C14H16O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,11,16H,2,4,6,8H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:11,14,1,12,2,13,3,9,8,5,10,6,4,7,16,18,15,17/rA:34cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s5;s9;s8;s8;s10;s12s13;d7;d8;s7s10;s6;s1;s2;s3;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:;.868,-.4978,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;2.6052,1.5109,0;8.1558,.8109,0;2.6026,-.5032,0;3.4761,-.0036,0;8.7968,.0434,0;7.1706,.6394,0;5.2002,.2965,0;6.1854,.4679,0;2.6051,2.5109,0;8.4999,1.7498,0;3.4774,1.0034,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;9.1806,.364,0;8.4131,-.2771,0;9.1174,-.3403,0;7.2563,.1468,0;7.0848,1.132,0;5.1144,.7891,0;5.2859,-.1961,0;6.2711,-.0247,0;6.0996,.9605,0;.4345,2.7636,0;

Duplicates ChEBI181191_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181191_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181191_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181191_s0.sdf

Formula	C₁₄H₁₆O₄
MW	248.28
InChIKey	KEYNBOUNPFJEST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.233
PSA	63.6
MR	66.8315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.69656
PM7_Total_Energy_ev	-3117.44206
PM7_Electronic_Energy_ev	-19687.02677
PM7_Dipole_Debye	7.33003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	278.63
PM7_COSMO_Volue_cubic_ang	294.53
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	3.0487972841623785
OPENEYE_Name	(3~{R})-8-hydroxy-3-(4-oxopentyl)isochroman-1-one
SMILES	c1cc2c(c(c1)O)C(=O)OC(C2)CCCC(=O)C
Canonical_SMILES	CC(=O)CCC[C@@H]1Cc2cccc(c2C(=O)O1)O
InChI	1/C14H16O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,11,16H,2,4,6,8H2,1H3
InChI_3D	1S/C14H16O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,11,16H,2,4,6,8H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:11,14,1,12,2,13,3,9,8,5,10,6,4,7,16,18,15,17/rA:34cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s5;s9;s8;s8;s10;s12s13;d7;d8;s7s10;s6;s1;s2;s3;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:;.868,-.4978,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;2.6052,1.5109,0;8.1558,.8109,0;2.6026,-.5032,0;3.4761,-.0036,0;8.7968,.0434,0;7.1706,.6394,0;5.2002,.2965,0;6.1854,.4679,0;2.6051,2.5109,0;8.4999,1.7498,0;3.4774,1.0034,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;9.1806,.364,0;8.4131,-.2771,0;9.1174,-.3403,0;7.2563,.1468,0;7.0848,1.132,0;5.1144,.7891,0;5.2859,-.1961,0;6.2711,-.0247,0;6.0996,.9605,0;.4345,2.7636,0;
Duplicates	ChEBI181191_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181191_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181191_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181191_s0.sdf