CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193315 (106672)

Formula C₁₂H₁₀O₅

MW 234.21

InChIKey CQGSHLMBMVXGKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.7323

PSA 76.74

MR 60.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.67458

PM7_Total_Energy_ev -3084.98951

PM7_Electronic_Energy_ev -17994.17188

PM7_Dipole_Debye 5.94356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 246.58

PM7_COSMO_Volue_cubic_ang 260.54

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.5626746268656717

OPENEYE_Name (6-hydroxy-4-methyl-2-oxo-chromen-7-yl) acetate

SMILES c1c2c(cc(c1O)OC(=O)C)oc(=O)cc2C

Canonical_SMILES CC(=O)Oc1cc2oc(=O)cc(c2cc1O)C

InChI 1/C12H10O5/c1-6-3-12(15)17-10-5-11(16-7(2)13)9(14)4-8(6)10/h3-5,14H,1-2H3

InChI_3D 1S/C12H10O5/c1-6-3-12(15)17-10-5-11(16-7(2)13)9(14)4-8(6)10/h3-5,14H,1-2H3

AuxInfo 1/0/N:11,12,7,1,2,8,10,3,5,4,6,9,14,16,13,17,15/rA:27nCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s7;;s8;s10;d9;d10;s4s9;s5;s6s10;s1;s2;s7;s11;s11;s11;s12;s12;s12;s16;/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;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.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;-.8646,-1.0013,0;

Duplicates ChEBI193315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193315.sdf

Formula	C₁₂H₁₀O₅
MW	234.21
InChIKey	CQGSHLMBMVXGKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.7323
PSA	76.74
MR	60.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.67458
PM7_Total_Energy_ev	-3084.98951
PM7_Electronic_Energy_ev	-17994.17188
PM7_Dipole_Debye	5.94356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	246.58
PM7_COSMO_Volue_cubic_ang	260.54
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.5626746268656717
OPENEYE_Name	(6-hydroxy-4-methyl-2-oxo-chromen-7-yl) acetate
SMILES	c1c2c(cc(c1O)OC(=O)C)oc(=O)cc2C
Canonical_SMILES	CC(=O)Oc1cc2oc(=O)cc(c2cc1O)C
InChI	1/C12H10O5/c1-6-3-12(15)17-10-5-11(16-7(2)13)9(14)4-8(6)10/h3-5,14H,1-2H3
InChI_3D	1S/C12H10O5/c1-6-3-12(15)17-10-5-11(16-7(2)13)9(14)4-8(6)10/h3-5,14H,1-2H3
AuxInfo	1/0/N:11,12,7,1,2,8,10,3,5,4,6,9,14,16,13,17,15/rA:27nCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s7;;s8;s10;d9;d10;s4s9;s5;s6s10;s1;s2;s7;s11;s11;s11;s12;s12;s12;s16;/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;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.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;-.8646,-1.0013,0;
Duplicates	ChEBI193315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193315.sdf