CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02909 (3189)

Formula C₁₁H₇ClO₃

MW 222.63

InChIKey PJGGWIHXGHQXMM-NDKGDYFDNA-N

Entry_Date 2023-09-01

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 -71.71788

PM7_Total_Energy_ev -2597.37432

PM7_Electronic_Energy_ev -13977.22826

PM7_Dipole_Debye 4.04189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 229.27

PM7_COSMO_Volue_cubic_ang 239.65

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 3.3261850801263306

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

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

Canonical_SMILES Clc1ccccc1c1ccc(o1)C(=O)O

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

InChI_3D 1S/C11H7ClO3/c12-8-4-2-1-3-7(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:(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,15,14,12,13/rA:22nCCCCCCCCCCCOOOClHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;d11;s9s10;s11;s8;s1;s2;s3;s4;s5;s6;s14;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;-2.423,2.5459,0;;1.0015,0,0;-1.2577,1.2604,0;-1.4642,2.2441,0;-.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;-.7233,2.9158,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;

Duplicates DB02909

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02909.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02909.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02909.sdf

Formula	C₁₁H₇ClO₃
MW	222.63
InChIKey	PJGGWIHXGHQXMM-NDKGDYFDNA-N
Entry_Date	2023-09-01
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	-71.71788
PM7_Total_Energy_ev	-2597.37432
PM7_Electronic_Energy_ev	-13977.22826
PM7_Dipole_Debye	4.04189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	229.27
PM7_COSMO_Volue_cubic_ang	239.65
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	3.3261850801263306
OPENEYE_Name	5-(2-chlorophenyl)furan-2-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)O)Cl
Canonical_SMILES	Clc1ccccc1c1ccc(o1)C(=O)O
InChI	1/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)/f/h13H
InChI_3D	1S/C11H7ClO3/c12-8-4-2-1-3-7(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:(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,15,14,12,13/rA:22nCCCCCCCCCCCOOOClHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;d11;s9s10;s11;s8;s1;s2;s3;s4;s5;s6;s14;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;-2.423,2.5459,0;;1.0015,0,0;-1.2577,1.2604,0;-1.4642,2.2441,0;-.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;-.7233,2.9158,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;
Duplicates	DB02909
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02909.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02909.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02909.sdf