CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194725 (107902)

Formula C₈H₅Cl₂NO

MW 202.04

InChIKey PNROREDTZJCOHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.89578

PSA 33.02

MR 47.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.03042

PM7_Total_Energy_ev -2064.19822

PM7_Electronic_Energy_ev -9693.42925

PM7_Dipole_Debye 2.28893

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 214.12

PM7_COSMO_Volue_cubic_ang 213.45

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.084

PM7_Global_Hardness_ev 4.542

PM7_Global_Softness_ev 0.22016732716864817

PM7_Chemical_Potential_ev -5.525

PM7_Electronigativity_ev 5.525

PM7_Back_Donation_Energy_ev -1.1355

PM7_Electrophilicity_ev 3.360372633201233

OPENEYE_Name 2-(3,5-dichlorophenoxy)acetonitrile

SMILES C(#N)COc1cc(cc(c1)Cl)Cl

Canonical_SMILES N#CCOc1cc(Cl)cc(c1)Cl

InChI 1/C8H5Cl2NO/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5H,2H2

InChI_3D 1S/C8H5Cl2NO/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5H,2H2

AuxInfo 1/0/N:1,8,4,2,3,6,7,5,11,12,9,10/E:(4,5)(6,7)(9,10)/rA:17nCCCCCCCCNOClClHHHHH/rB:;;;d2s3;s2d4;d3s4;s1;t1;s5s8;s6;s7;s2;s3;s4;s8;s8;/rC:-1.7299,-2.0038,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;-1.7284,-3.0038,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;

Duplicates ChEBI194725

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194725.sdf

Formula	C₈H₅Cl₂NO
MW	202.04
InChIKey	PNROREDTZJCOHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.89578
PSA	33.02
MR	47.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.03042
PM7_Total_Energy_ev	-2064.19822
PM7_Electronic_Energy_ev	-9693.42925
PM7_Dipole_Debye	2.28893
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	214.12
PM7_COSMO_Volue_cubic_ang	213.45
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.084
PM7_Global_Hardness_ev	4.542
PM7_Global_Softness_ev	0.22016732716864817
PM7_Chemical_Potential_ev	-5.525
PM7_Electronigativity_ev	5.525
PM7_Back_Donation_Energy_ev	-1.1355
PM7_Electrophilicity_ev	3.360372633201233
OPENEYE_Name	2-(3,5-dichlorophenoxy)acetonitrile
SMILES	C(#N)COc1cc(cc(c1)Cl)Cl
Canonical_SMILES	N#CCOc1cc(Cl)cc(c1)Cl
InChI	1/C8H5Cl2NO/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5H,2H2
InChI_3D	1S/C8H5Cl2NO/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5H,2H2
AuxInfo	1/0/N:1,8,4,2,3,6,7,5,11,12,9,10/E:(4,5)(6,7)(9,10)/rA:17nCCCCCCCCNOClClHHHHH/rB:;;;d2s3;s2d4;d3s4;s1;t1;s5s8;s6;s7;s2;s3;s4;s8;s8;/rC:-1.7299,-2.0038,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;-1.7284,-3.0038,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;
Duplicates	ChEBI194725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194725.sdf