CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31075 (9105)

Formula C₆H₂Cl₂O₄

MW 208.99

InChIKey XJQKWSUIZRECMR-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.2009

PSA 63.6

MR 40.5428

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.15261

PM7_Total_Energy_ev -2477.42297

PM7_Electronic_Energy_ev -10936.96207

PM7_Dipole_Debye 3.21242

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev -2.48

PM7_COSMO_Area_square_ang 192.78

PM7_COSMO_Volue_cubic_ang 191.89

PM7_Electron_Affinity_ev 2.48

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -6.407

PM7_Electronigativity_ev 6.407

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 5.226591418385536

OPENEYE_Name (2~{E})-2-chloro-2-(4-chloro-5-oxo-2-furylidene)acetic acid

SMILES C1=C(C(=O)OC1=C(C(=O)O)Cl)Cl

Canonical_SMILES OC(=O)/C(=C/1OC(=O)C(=C1)Cl)/Cl

InChI 1/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/f/h9H

InChI_3D 1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/b4-3+

AuxInfo 1/1/N:1,2,3,5,6,4,11,12,8,10,7,9/E:(9,10)/F:1,2,3,5,6,4,11,12,10,8,7,9/rA:14nCCCCCCOOOOClClHH/rB:d1;s1;s2;w3;s5;d4;d6;s3s4;s6;s2;s5;s1;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;2.2648,1.2595,0;-1.7922,-.3871,0;.5008,1.5426,0;-2.9517,.8996,0;1.5883,-.8097,0;-1.466,2.2385,0;-.2944,-.4041,0;-3.3232,.5649,0;

Duplicates ChEBI31075

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31075.sdf

Formula	C₆H₂Cl₂O₄
MW	208.99
InChIKey	XJQKWSUIZRECMR-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.2009
PSA	63.6
MR	40.5428
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.15261
PM7_Total_Energy_ev	-2477.42297
PM7_Electronic_Energy_ev	-10936.96207
PM7_Dipole_Debye	3.21242
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	-2.48
PM7_COSMO_Area_square_ang	192.78
PM7_COSMO_Volue_cubic_ang	191.89
PM7_Electron_Affinity_ev	2.48
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-6.407
PM7_Electronigativity_ev	6.407
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	5.226591418385536
OPENEYE_Name	(2~{E})-2-chloro-2-(4-chloro-5-oxo-2-furylidene)acetic acid
SMILES	C1=C(C(=O)OC1=C(C(=O)O)Cl)Cl
Canonical_SMILES	OC(=O)/C(=C/1OC(=O)C(=C1)Cl)/Cl
InChI	1/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/f/h9H
InChI_3D	1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/b4-3+
AuxInfo	1/1/N:1,2,3,5,6,4,11,12,8,10,7,9/E:(9,10)/F:1,2,3,5,6,4,11,12,10,8,7,9/rA:14nCCCCCCOOOOClClHH/rB:d1;s1;s2;w3;s5;d4;d6;s3s4;s6;s2;s5;s1;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;2.2648,1.2595,0;-1.7922,-.3871,0;.5008,1.5426,0;-2.9517,.8996,0;1.5883,-.8097,0;-1.466,2.2385,0;-.2944,-.4041,0;-3.3232,.5649,0;
Duplicates	ChEBI31075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31075.sdf