CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183746 (98526)

Formula C₁₂H₁₀O₅

MW 234.21

InChIKey ORCWNDBOHDDRSM-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 4

Unbranched_Chain 3

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 0.88

logP 1.6753

PSA 76.74

MR 60.5935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.10141

PM7_Total_Energy_ev -3084.78826

PM7_Electronic_Energy_ev -17935.46853

PM7_Dipole_Debye 5.0308

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -1.436

PM7_COSMO_Area_square_ang 247.36

PM7_COSMO_Volue_cubic_ang 253.27

PM7_Electron_Affinity_ev 1.436

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.4835

PM7_Electronigativity_ev 5.4835

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.714486998147004

OPENEYE_Name ethyl 5-hydroxy-4-oxo-chromene-2-carboxylate

SMILES c1cc2c(c(c1)O)c(=O)cc(o2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc(=O)c2c(o1)cccc2O

InChI 1/C12H10O5/c1-2-16-12(15)10-6-8(14)11-7(13)4-3-5-9(11)17-10/h3-6,13H,2H2,1H3

InChI_3D 1S/C12H10O5/c1-2-16-12(15)10-6-8(14)11-7(13)4-3-5-9(11)17-10/h3-6,13H,2H2,1H3

AuxInfo 1/0/N:11,12,1,3,2,7,6,8,5,9,4,10,16,13,14,17,15/rA:27nCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;d7;s9;;s11;d8;d10;s5s9;s6;s10s12;s1;s2;s3;s7;s11;s11;s11;s12;s12;s16;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6172,3.5054,0;3.4821,3.0034,0;2.5998,-1.5032,0;5.2094,.9994,0;2.6052,1.5109,0;.8675,-1.4978,0;4.3469,2.5014,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;2.8682,3.9378,0;2.3662,3.073,0;2.1848,3.7564,0;3.2311,2.571,0;3.7331,3.4358,0;1.3004,-1.748,0;

Duplicates ChEBI183746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183746.sdf

Formula	C₁₂H₁₀O₅
MW	234.21
InChIKey	ORCWNDBOHDDRSM-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	4
Unbranched_Chain	3
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	0.88
logP	1.6753
PSA	76.74
MR	60.5935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.10141
PM7_Total_Energy_ev	-3084.78826
PM7_Electronic_Energy_ev	-17935.46853
PM7_Dipole_Debye	5.0308
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-1.436
PM7_COSMO_Area_square_ang	247.36
PM7_COSMO_Volue_cubic_ang	253.27
PM7_Electron_Affinity_ev	1.436
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.4835
PM7_Electronigativity_ev	5.4835
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.714486998147004
OPENEYE_Name	ethyl 5-hydroxy-4-oxo-chromene-2-carboxylate
SMILES	c1cc2c(c(c1)O)c(=O)cc(o2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(=O)c2c(o1)cccc2O
InChI	1/C12H10O5/c1-2-16-12(15)10-6-8(14)11-7(13)4-3-5-9(11)17-10/h3-6,13H,2H2,1H3
InChI_3D	1S/C12H10O5/c1-2-16-12(15)10-6-8(14)11-7(13)4-3-5-9(11)17-10/h3-6,13H,2H2,1H3
AuxInfo	1/0/N:11,12,1,3,2,7,6,8,5,9,4,10,16,13,14,17,15/rA:27nCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4s7;d7;s9;;s11;d8;d10;s5s9;s6;s10s12;s1;s2;s3;s7;s11;s11;s11;s12;s12;s16;/rC:0,1.0057,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6172,3.5054,0;3.4821,3.0034,0;2.5998,-1.5032,0;5.2094,.9994,0;2.6052,1.5109,0;.8675,-1.4978,0;4.3469,2.5014,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;2.8682,3.9378,0;2.3662,3.073,0;2.1848,3.7564,0;3.2311,2.571,0;3.7331,3.4358,0;1.3004,-1.748,0;
Duplicates	ChEBI183746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183746.sdf