CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19333 (7114)

Formula C₇H₅Cl₃O

MW 211.47

InChIKey WCVOGSZTONGSQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

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 3.67

logP 3.6554

PSA 9.23

MR 47.964

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.10146

PM7_Total_Energy_ev -2022.82864

PM7_Electronic_Energy_ev -9509.31028

PM7_Dipole_Debye 1.86235

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 200.6

PM7_COSMO_Volue_cubic_ang 208.31

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -5.5265

PM7_Electronigativity_ev 5.5265

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 3.400757404520655

OPENEYE_Name 1,3,5-trichloro-2-methoxy-benzene

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

Canonical_SMILES COc1c(Cl)cc(cc1Cl)Cl

InChI 1/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

InChI_3D 1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

AuxInfo 1/0/N:7,1,2,4,5,6,3,9,10,11,8/E:(2,3)(5,6)(9,10)/rA:16nCCCCCCCOClClClHHHHH/rB:;;d1s2;s1d3;d2s3;;s3s7;s4;s5;s6;s1;s2;s7;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;

Duplicates ChEBI19333

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19333.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19333.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19333.sdf

Formula	C₇H₅Cl₃O
MW	211.47
InChIKey	WCVOGSZTONGSQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
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	3.67
logP	3.6554
PSA	9.23
MR	47.964
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.10146
PM7_Total_Energy_ev	-2022.82864
PM7_Electronic_Energy_ev	-9509.31028
PM7_Dipole_Debye	1.86235
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	200.6
PM7_COSMO_Volue_cubic_ang	208.31
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-5.5265
PM7_Electronigativity_ev	5.5265
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	3.400757404520655
OPENEYE_Name	1,3,5-trichloro-2-methoxy-benzene
SMILES	c1c(cc(c(c1Cl)OC)Cl)Cl
Canonical_SMILES	COc1c(Cl)cc(cc1Cl)Cl
InChI	1/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChI_3D	1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
AuxInfo	1/0/N:7,1,2,4,5,6,3,9,10,11,8/E:(2,3)(5,6)(9,10)/rA:16nCCCCCCCOClClClHHHHH/rB:;;d1s2;s1d3;d2s3;;s3s7;s4;s5;s6;s1;s2;s7;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;
Duplicates	ChEBI19333
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19333.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19333.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19333.sdf