CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191131 (104993)

Formula C₁₃H₁₂O₅

MW 248.23

InChIKey IEMSTXMWFNGNTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.5171

PSA 65.74

MR 64.841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.19017

PM7_Total_Energy_ev -3234.52789

PM7_Electronic_Energy_ev -19643.85895

PM7_Dipole_Debye 5.37171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 265.21

PM7_COSMO_Volue_cubic_ang 283.66

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 3.2049660767846433

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

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

Canonical_SMILES COC(=O)Cc1cc(=O)oc2c1ccc(c2)OC

InChI 1/C13H12O5/c1-16-9-3-4-10-8(5-12(14)17-2)6-13(15)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3

InChI_3D 1S/C13H12O5/c1-16-9-3-4-10-8(5-12(14)17-2)6-13(15)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3

AuxInfo 1/0/N:11,12,2,1,13,7,3,8,6,4,5,10,9,15,14,17,18,16/rA:30nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;;;s8s10;d9;d10;s5s9;s6s11;s10s12;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;/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;2.5971,-2.5032,0;-.8705,2.5031,0;3.459,-4.0056,0;2.5999,-1.5032,0;4.3446,1.5014,0;1.7297,-3.0008,0;2.6052,1.5109,0;-.8675,1.5031,0;3.4617,-3.0056,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;3.959,-4.0069,0;2.959,-4.0042,0;3.4576,-4.5056,0;3.0998,-1.5046,0;2.0999,-1.5018,0;

Duplicates ChEBI191131

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191131.sdf

Formula	C₁₃H₁₂O₅
MW	248.23
InChIKey	IEMSTXMWFNGNTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.5171
PSA	65.74
MR	64.841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.19017
PM7_Total_Energy_ev	-3234.52789
PM7_Electronic_Energy_ev	-19643.85895
PM7_Dipole_Debye	5.37171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	265.21
PM7_COSMO_Volue_cubic_ang	283.66
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	3.2049660767846433
OPENEYE_Name	methyl 2-(7-methoxy-2-oxo-chromen-4-yl)acetate
SMILES	c1cc(cc2c1c(cc(=O)o2)CC(=O)OC)OC
Canonical_SMILES	COC(=O)Cc1cc(=O)oc2c1ccc(c2)OC
InChI	1/C13H12O5/c1-16-9-3-4-10-8(5-12(14)17-2)6-13(15)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3
InChI_3D	1S/C13H12O5/c1-16-9-3-4-10-8(5-12(14)17-2)6-13(15)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3
AuxInfo	1/0/N:11,12,2,1,13,7,3,8,6,4,5,10,9,15,14,17,18,16/rA:30nCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;;;s8s10;d9;d10;s5s9;s6s11;s10s12;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;/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;2.5971,-2.5032,0;-.8705,2.5031,0;3.459,-4.0056,0;2.5999,-1.5032,0;4.3446,1.5014,0;1.7297,-3.0008,0;2.6052,1.5109,0;-.8675,1.5031,0;3.4617,-3.0056,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;3.959,-4.0069,0;2.959,-4.0042,0;3.4576,-4.5056,0;3.0998,-1.5046,0;2.0999,-1.5018,0;
Duplicates	ChEBI191131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191131.sdf