CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194673 (107849)

Formula C₁₁H₇ClO₃

MW 222.63

InChIKey XIPQHWUSDHTXOO-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.2982

PSA 50.44

MR 56.1133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.61556

PM7_Total_Energy_ev -2597.4363

PM7_Electronic_Energy_ev -13656.97129

PM7_Dipole_Debye 2.45393

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 233.76

PM7_COSMO_Volue_cubic_ang 239.77

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.5800060673600793

OPENEYE_Name 5-(4-chlorophenyl)furan-2-carboxylic acid

SMILES c1cc(ccc1c2ccc(o2)C(=O)O)Cl

Canonical_SMILES Clc1ccc(cc1)c1ccc(o1)C(=O)O

InChI 1/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)/f/h13H

InChI_3D 1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,12,14,13/E:(1,2)(3,4)(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,15,14,12,13/E:(1,2)(3,4)/rA:22nCCCCCCCCCCCOOOClHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;s10;d11;s9s10;s11;s8;s1;s2;s3;s4;s5;s6;s14;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;

Duplicates ChEBI194673

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194673.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194673.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194673.sdf

Formula	C₁₁H₇ClO₃
MW	222.63
InChIKey	XIPQHWUSDHTXOO-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.2982
PSA	50.44
MR	56.1133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.61556
PM7_Total_Energy_ev	-2597.4363
PM7_Electronic_Energy_ev	-13656.97129
PM7_Dipole_Debye	2.45393
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	233.76
PM7_COSMO_Volue_cubic_ang	239.77
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.5800060673600793
OPENEYE_Name	5-(4-chlorophenyl)furan-2-carboxylic acid
SMILES	c1cc(ccc1c2ccc(o2)C(=O)O)Cl
Canonical_SMILES	Clc1ccc(cc1)c1ccc(o1)C(=O)O
InChI	1/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)/f/h13H
InChI_3D	1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,12,14,13/E:(1,2)(3,4)(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,15,14,12,13/E:(1,2)(3,4)/rA:22nCCCCCCCCCCCOOOClHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;s10;d11;s9s10;s11;s8;s1;s2;s3;s4;s5;s6;s14;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;
Duplicates	ChEBI194673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194673.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194673.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194673.sdf