CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191059 (104918)

Formula C₁₁H₈O₅

MW 220.18

InChIKey SFAPWVZFUHJZIC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

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 0.92

logP 1.4998

PSA 76.74

MR 55.9353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.27368

PM7_Total_Energy_ev -2934.51191

PM7_Electronic_Energy_ev -16263.4937

PM7_Dipole_Debye 6.22987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 228.95

PM7_COSMO_Volue_cubic_ang 236.37

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.5225

PM7_Electronigativity_ev 5.5225

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.9135129282689594

OPENEYE_Name 8-methoxy-2-oxo-chromene-3-carboxylic acid

SMILES c1cc2c(c(c1)OC)oc(=O)c(c2)C(=O)O

Canonical_SMILES COc1cccc2c1oc(=O)c(c2)C(=O)O

InChI 1/C11H8O5/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H8O5/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3,(H,12,13)

AuxInfo 1/1/N:11,1,2,3,7,4,8,6,5,10,9,13,15,12,16,14/E:(12,13)/F:11,1,2,3,7,4,8,6,5,10,9,15,13,12,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s8;s8;;d9;d10;s5s9;s10;s6s11;s1;s2;s3;s7;s11;s11;s11;s15;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3408,-.5059,0;1.7335,3.0141,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;5.2081,-.0082,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;5.6405,-.2594,0;

Duplicates ChEBI191059

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191059.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191059.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191059.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	SFAPWVZFUHJZIC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
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	0.92
logP	1.4998
PSA	76.74
MR	55.9353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.27368
PM7_Total_Energy_ev	-2934.51191
PM7_Electronic_Energy_ev	-16263.4937
PM7_Dipole_Debye	6.22987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	228.95
PM7_COSMO_Volue_cubic_ang	236.37
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.5225
PM7_Electronigativity_ev	5.5225
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.9135129282689594
OPENEYE_Name	8-methoxy-2-oxo-chromene-3-carboxylic acid
SMILES	c1cc2c(c(c1)OC)oc(=O)c(c2)C(=O)O
Canonical_SMILES	COc1cccc2c1oc(=O)c(c2)C(=O)O
InChI	1/C11H8O5/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H8O5/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3,(H,12,13)
AuxInfo	1/1/N:11,1,2,3,7,4,8,6,5,10,9,13,15,12,16,14/E:(12,13)/F:11,1,2,3,7,4,8,6,5,10,9,15,13,12,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s8;s8;;d9;d10;s5s9;s10;s6s11;s1;s2;s3;s7;s11;s11;s11;s15;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3408,-.5059,0;1.7335,3.0141,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;5.2081,-.0082,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;5.6405,-.2594,0;
Duplicates	ChEBI191059
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191059.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191059.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191059.sdf