CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3628 (1407)

Formula C₈H₈Cl₂O₂

MW 207.06

InChIKey PFIADAMVCJPXSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.0106

PSA 18.46

MR 49.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.50368

PM7_Total_Energy_ev -2214.14602

PM7_Electronic_Energy_ev -11216.21426

PM7_Dipole_Debye 3.53651

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 211.55

PM7_COSMO_Volue_cubic_ang 220.74

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 3.0725357142857144

OPENEYE_Name 1,4-dichloro-2,5-dimethoxy-benzene

SMILES c1c(c(cc(c1Cl)OC)Cl)OC

Canonical_SMILES COc1cc(Cl)c(cc1Cl)OC

InChI 1/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

InChI_3D 1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

AuxInfo 1/0/N:7,8,1,2,6,5,3,4,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCCCCCOOClClHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;s3s7;s4s8;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-2.5995,1.4976,0;2.5995,.495,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;2.3502,.9284,0;2.8489,.0616,0;3.0329,.7444,0;

Duplicates ChEBI3628

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3628.sdf

Formula	C₈H₈Cl₂O₂
MW	207.06
InChIKey	PFIADAMVCJPXSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.0106
PSA	18.46
MR	49.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.50368
PM7_Total_Energy_ev	-2214.14602
PM7_Electronic_Energy_ev	-11216.21426
PM7_Dipole_Debye	3.53651
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	211.55
PM7_COSMO_Volue_cubic_ang	220.74
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	3.0725357142857144
OPENEYE_Name	1,4-dichloro-2,5-dimethoxy-benzene
SMILES	c1c(c(cc(c1Cl)OC)Cl)OC
Canonical_SMILES	COc1cc(Cl)c(cc1Cl)OC
InChI	1/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
InChI_3D	1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
AuxInfo	1/0/N:7,8,1,2,6,5,3,4,12,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCCCCCOOClClHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;s3s7;s4s8;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-2.5995,1.4976,0;2.5995,.495,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;2.3502,.9284,0;2.8489,.0616,0;3.0329,.7444,0;
Duplicates	ChEBI3628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3628.sdf