CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190667 (104600)

Formula C₁₄H₁₄O₆

MW 278.26

InChIKey AKJIPZYHXYQVJT-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.8274

PSA 85.97

MR 71.8198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.97639

PM7_Total_Energy_ev -3679.71226

PM7_Electronic_Energy_ev -23379.90557

PM7_Dipole_Debye 5.0479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 294.09

PM7_COSMO_Volue_cubic_ang 314.13

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 2.906533495907613

OPENEYE_Name 3-(5,7-dimethoxy-4-oxo-chromen-2-yl)propanoic acid

SMILES c1c2c(c(cc1OC)OC)c(=O)cc(o2)CCC(=O)O

Canonical_SMILES COc1cc(OC)c2c(c1)oc(cc2=O)CCC(=O)O

InChI 1/C14H14O6/c1-18-9-6-11(19-2)14-10(15)5-8(3-4-13(16)17)20-12(14)7-9/h5-7H,3-4H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H14O6/c1-18-9-6-11(19-2)14-10(15)5-8(3-4-13(16)17)20-12(14)7-9/h5-7H,3-4H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:11,12,13,14,7,2,1,9,5,8,6,4,10,3,15,16,18,19,20,17/E:(16,17)/F:11,12,13,14,7,2,1,9,5,8,6,4,10,3,15,18,16,19,20,17/rA:34nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;d7;;;;s9;s10s13;d8;d10;s4s9;s10;s5s11;s6s12;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;6.079,2.4973,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3446,1.5014,0;5.2118,1.9994,0;2.5998,-1.5032,0;6.9438,1.9953,0;2.6052,1.5109,0;6.0813,3.4973,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.0956,1.935,0;4.5936,1.0678,0;5.4608,1.5658,0;4.9628,2.4329,0;6.5149,3.7463,0;

Duplicates ChEBI190667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190667.sdf

Formula	C₁₄H₁₄O₆
MW	278.26
InChIKey	AKJIPZYHXYQVJT-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.8274
PSA	85.97
MR	71.8198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.97639
PM7_Total_Energy_ev	-3679.71226
PM7_Electronic_Energy_ev	-23379.90557
PM7_Dipole_Debye	5.0479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	294.09
PM7_COSMO_Volue_cubic_ang	314.13
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	2.906533495907613
OPENEYE_Name	3-(5,7-dimethoxy-4-oxo-chromen-2-yl)propanoic acid
SMILES	c1c2c(c(cc1OC)OC)c(=O)cc(o2)CCC(=O)O
Canonical_SMILES	COc1cc(OC)c2c(c1)oc(cc2=O)CCC(=O)O
InChI	1/C14H14O6/c1-18-9-6-11(19-2)14-10(15)5-8(3-4-13(16)17)20-12(14)7-9/h5-7H,3-4H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H14O6/c1-18-9-6-11(19-2)14-10(15)5-8(3-4-13(16)17)20-12(14)7-9/h5-7H,3-4H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:11,12,13,14,7,2,1,9,5,8,6,4,10,3,15,16,18,19,20,17/E:(16,17)/F:11,12,13,14,7,2,1,9,5,8,6,4,10,3,15,18,16,19,20,17/rA:34nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;d7;;;;s9;s10s13;d8;d10;s4s9;s10;s5s11;s6s12;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;6.079,2.4973,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3446,1.5014,0;5.2118,1.9994,0;2.5998,-1.5032,0;6.9438,1.9953,0;2.6052,1.5109,0;6.0813,3.4973,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.0956,1.935,0;4.5936,1.0678,0;5.4608,1.5658,0;4.9628,2.4329,0;6.5149,3.7463,0;
Duplicates	ChEBI190667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190667.sdf