CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07758 (7240)

Formula C₁₁H₆Cl₂O₃

MW 257.07

InChIKey ATAZLMGGQQLRBC-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

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 2.9

logP 3.9516

PSA 50.44

MR 61.1233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.39139

PM7_Total_Energy_ev -2850.84972

PM7_Electronic_Energy_ev -15506.36097

PM7_Dipole_Debye 2.32861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 248.71

PM7_COSMO_Volue_cubic_ang 262.98

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.55

PM7_Electronigativity_ev 5.55

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.6556491811061003

OPENEYE_Name 5-(2,5-dichlorophenyl)furan-2-carboxylic acid

SMILES c1cc(c(cc1Cl)c2ccc(o2)C(=O)O)Cl

Canonical_SMILES Clc1ccc(c(c1)c1ccc(o1)C(=O)O)Cl

InChI 1/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)/f/h14H

InChI_3D 1S/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,15,16,12,14,13/E:(14,15)/F:1,2,3,4,5,7,6,8,9,10,11,15,16,14,12,13/rA:22nCCCCCCCCCCCOOOClClHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3s6;d4;s10;d11;s9s10;s11;s7;s8;s1;s2;s3;s4;s5;s14;/rC:-3.1677,1.8708,0;-2.423,2.5459,0;;1.0015,0,0;-2.0024,.5853,0;-1.2577,1.2604,0;-2.9537,.8939,0;-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;-3.6945,.2223,0;-.7233,2.9158,0;-3.644,2.023,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.8975,.0964,0;2.9498,2.3912,0;

Duplicates DB07758

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07758.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07758.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07758.sdf

Formula	C₁₁H₆Cl₂O₃
MW	257.07
InChIKey	ATAZLMGGQQLRBC-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
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	2.9
logP	3.9516
PSA	50.44
MR	61.1233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.39139
PM7_Total_Energy_ev	-2850.84972
PM7_Electronic_Energy_ev	-15506.36097
PM7_Dipole_Debye	2.32861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	248.71
PM7_COSMO_Volue_cubic_ang	262.98
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.55
PM7_Electronigativity_ev	5.55
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.6556491811061003
OPENEYE_Name	5-(2,5-dichlorophenyl)furan-2-carboxylic acid
SMILES	c1cc(c(cc1Cl)c2ccc(o2)C(=O)O)Cl
Canonical_SMILES	Clc1ccc(c(c1)c1ccc(o1)C(=O)O)Cl
InChI	1/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)/f/h14H
InChI_3D	1S/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,15,16,12,14,13/E:(14,15)/F:1,2,3,4,5,7,6,8,9,10,11,15,16,14,12,13/rA:22nCCCCCCCCCCCOOOClClHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3s6;d4;s10;d11;s9s10;s11;s7;s8;s1;s2;s3;s4;s5;s14;/rC:-3.1677,1.8708,0;-2.423,2.5459,0;;1.0015,0,0;-2.0024,.5853,0;-1.2577,1.2604,0;-2.9537,.8939,0;-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;-3.6945,.2223,0;-.7233,2.9158,0;-3.644,2.023,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.8975,.0964,0;2.9498,2.3912,0;
Duplicates	DB07758
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07758.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07758.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07758.sdf