CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07407 (6849)

Formula C₁₂H₁₀O₄

MW 218.21

InChIKey CHWVDGYLKPLBES-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.6534

PSA 59.67

MR 57.5953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.41933

PM7_Total_Energy_ev -2788.60542

PM7_Electronic_Energy_ev -16123.11752

PM7_Dipole_Debye 3.75722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 235.68

PM7_COSMO_Volue_cubic_ang 252.43

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 3.1714887978142077

OPENEYE_Name 5-(2-methoxyphenyl)furan-2-carboxylic acid

SMILES c1ccc(c(c1)c2ccc(o2)C(=O)O)OC

Canonical_SMILES COc1ccccc1c1ccc(o1)C(=O)O

InChI 1/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)

AuxInfo 1/1/N:12,1,2,3,4,5,6,7,8,9,10,11,13,15,16,14/E:(13,14)/F:12,1,2,3,4,5,6,7,8,9,10,11,15,13,16,14/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;;d11;s9s10;s11;s8s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s15;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;-1.4642,2.2442,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-2.5418,-1.0606,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-1.797,-.3933,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-1.0922,2.5783,0;-3.3291,.5715,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.8754,-.6881,0;-2.2082,-1.433,0;-2.9142,-1.3942,0;2.9498,2.3912,0;

Duplicates DB07407

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07407.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07407.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07407.sdf

Formula	C₁₂H₁₀O₄
MW	218.21
InChIKey	CHWVDGYLKPLBES-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.6534
PSA	59.67
MR	57.5953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.41933
PM7_Total_Energy_ev	-2788.60542
PM7_Electronic_Energy_ev	-16123.11752
PM7_Dipole_Debye	3.75722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	235.68
PM7_COSMO_Volue_cubic_ang	252.43
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	3.1714887978142077
OPENEYE_Name	5-(2-methoxyphenyl)furan-2-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)O)OC
Canonical_SMILES	COc1ccccc1c1ccc(o1)C(=O)O
InChI	1/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
AuxInfo	1/1/N:12,1,2,3,4,5,6,7,8,9,10,11,13,15,16,14/E:(13,14)/F:12,1,2,3,4,5,6,7,8,9,10,11,15,13,16,14/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;;d11;s9s10;s11;s8s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s15;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;-1.4642,2.2442,0;-2.9557,.904,0;;1.0015,0,0;-1.2577,1.2604,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-2.5418,-1.0606,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-1.797,-.3933,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-1.0922,2.5783,0;-3.3291,.5715,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.8754,-.6881,0;-2.2082,-1.433,0;-2.9142,-1.3942,0;2.9498,2.3912,0;
Duplicates	DB07407
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07407.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07407.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07407.sdf