CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194668 (107843)

Formula C₈H₉ClO₂

MW 172.61

InChIKey QMXZSRVFIWACJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

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 2.29

logP 2.3572

PSA 18.46

MR 44.436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.90077

PM7_Total_Energy_ev -1960.76906

PM7_Electronic_Energy_ev -9667.27559

PM7_Dipole_Debye 4.04661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 194.76

PM7_COSMO_Volue_cubic_ang 197.37

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.5777704605038188

OPENEYE_Name 2-chloro-1,4-dimethoxy-benzene

SMILES c1cc(c(cc1OC)Cl)OC

Canonical_SMILES COc1ccc(c(c1)Cl)OC

InChI 1/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3

InChI_3D 1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,6,5,11,9,10/rA:20nCCCCCCCCOOClHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;s5s8;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;-2.3886,3.3732,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;

Duplicates ChEBI194668

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194668.sdf

Formula	C₈H₉ClO₂
MW	172.61
InChIKey	QMXZSRVFIWACJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
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	2.29
logP	2.3572
PSA	18.46
MR	44.436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.90077
PM7_Total_Energy_ev	-1960.76906
PM7_Electronic_Energy_ev	-9667.27559
PM7_Dipole_Debye	4.04661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	194.76
PM7_COSMO_Volue_cubic_ang	197.37
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.5777704605038188
OPENEYE_Name	2-chloro-1,4-dimethoxy-benzene
SMILES	c1cc(c(cc1OC)Cl)OC
Canonical_SMILES	COc1ccc(c(c1)Cl)OC
InChI	1/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
InChI_3D	1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,6,5,11,9,10/rA:20nCCCCCCCCOOClHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;s5s8;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;-2.3886,3.3732,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;
Duplicates	ChEBI194668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194668.sdf