CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17763 (6609)

Formula C₁₂H₁₀O₄

MW 218.21

InChIKey HXVZGASCDAGAPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.0267

PSA 56.51

MR 58.949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.36204

PM7_Total_Energy_ev -2789.84212

PM7_Electronic_Energy_ev -15830.33754

PM7_Dipole_Debye 5.57897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 239.91

PM7_COSMO_Volue_cubic_ang 248.83

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 3.425427495015832

OPENEYE_Name (4-methyl-2-oxo-chromen-7-yl) acetate

SMILES c1cc(cc2c1c(cc(=O)o2)C)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc2c(c1)oc(=O)cc2C

InChI 1/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3

InChI_3D 1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3

AuxInfo 1/0/N:11,12,2,1,7,3,8,10,6,4,5,9,14,13,16,15/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;s8;s10;d9;d10;s5s9;s6s10;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8705,2.5031,0;2.5999,-1.5032,0;-1.738,3.0005,0;4.3446,1.5014,0;-.006,3.0057,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.4893,3.4343,0;-1.9867,2.5667,0;-2.1718,3.2492,0;

Duplicates ChEBI17763

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17763.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17763.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17763.sdf

Formula	C₁₂H₁₀O₄
MW	218.21
InChIKey	HXVZGASCDAGAPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.0267
PSA	56.51
MR	58.949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.36204
PM7_Total_Energy_ev	-2789.84212
PM7_Electronic_Energy_ev	-15830.33754
PM7_Dipole_Debye	5.57897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	239.91
PM7_COSMO_Volue_cubic_ang	248.83
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	3.425427495015832
OPENEYE_Name	(4-methyl-2-oxo-chromen-7-yl) acetate
SMILES	c1cc(cc2c1c(cc(=O)o2)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc2c(c1)oc(=O)cc2C
InChI	1/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
InChI_3D	1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
AuxInfo	1/0/N:11,12,2,1,7,3,8,10,6,4,5,9,14,13,16,15/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;s8;s10;d9;d10;s5s9;s6s10;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8705,2.5031,0;2.5999,-1.5032,0;-1.738,3.0005,0;4.3446,1.5014,0;-.006,3.0057,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.4893,3.4343,0;-1.9867,2.5667,0;-2.1718,3.2492,0;
Duplicates	ChEBI17763
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17763.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17763.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17763.sdf