CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178118 (94277)

Formula C₇H₄Cl₄O

MW 245.92

InChIKey ITXDBGLYYSJNPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.3088

PSA 9.23

MR 52.974

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.50691

PM7_Total_Energy_ev -2276.11827

PM7_Electronic_Energy_ev -11018.20619

PM7_Dipole_Debye 2.37057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 214.89

PM7_COSMO_Volue_cubic_ang 229.92

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -5.673

PM7_Electronigativity_ev 5.673

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 3.6864752577319586

OPENEYE_Name 1,2,3,5-tetrachloro-4-methoxy-benzene

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

Canonical_SMILES COc1c(Cl)cc(c(c1Cl)Cl)Cl

InChI 1/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3

InChI_3D 1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3

AuxInfo 1/0/N:7,1,4,3,6,5,2,10,9,12,11,8/rA:16nCCCCCCCOClClClClHHHH/rB:;d1s2;s1;d2;d4s5;;s2s7;s3;s4;s5;s6;s1;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;1.7328,-.0038,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;

Duplicates ChEBI178118

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178118.sdf

Formula	C₇H₄Cl₄O
MW	245.92
InChIKey	ITXDBGLYYSJNPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.3088
PSA	9.23
MR	52.974
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.50691
PM7_Total_Energy_ev	-2276.11827
PM7_Electronic_Energy_ev	-11018.20619
PM7_Dipole_Debye	2.37057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	214.89
PM7_COSMO_Volue_cubic_ang	229.92
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-5.673
PM7_Electronigativity_ev	5.673
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	3.6864752577319586
OPENEYE_Name	1,2,3,5-tetrachloro-4-methoxy-benzene
SMILES	c1c(c(c(c(c1Cl)Cl)Cl)OC)Cl
Canonical_SMILES	COc1c(Cl)cc(c(c1Cl)Cl)Cl
InChI	1/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3
InChI_3D	1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3
AuxInfo	1/0/N:7,1,4,3,6,5,2,10,9,12,11,8/rA:16nCCCCCCCOClClClClHHHH/rB:;d1s2;s1;d2;d4s5;;s2s7;s3;s4;s5;s6;s1;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;1.7328,-.0038,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;
Duplicates	ChEBI178118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178118.sdf