CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194768 (107951)

Formula C₈H₆Cl₂N₂O

MW 217.05

InChIKey YOBDTKGJCIQMHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.06878

PSA 45.79

MR 51.347

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.38313

PM7_Total_Energy_ev -2263.79077

PM7_Electronic_Energy_ev -11496.82799

PM7_Dipole_Debye 9.18521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 222.01

PM7_COSMO_Volue_cubic_ang 232.26

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 2.8777777909176914

OPENEYE_Name 3-(3,5-dichloro-4-oxo-1-pyridyl)propanenitrile

SMILES C(#N)CCn1cc(c(=O)c(c1)Cl)Cl

Canonical_SMILES N#CCCn1cc(Cl)c(=O)c(c1)Cl

InChI 1/C8H6Cl2N2O/c9-6-4-12(3-1-2-11)5-7(10)8(6)13/h4-5H,1,3H2

InChI_3D 1S/C8H6Cl2N2O/c9-6-4-12(3-1-2-11)5-7(10)8(6)13/h4-5H,1,3H2

AuxInfo 1/0/N:7,1,8,2,3,4,5,6,12,13,9,10,11/E:(4,5)(6,7)(9,10)/rA:19nCCCCCCCCNNOClClHHHHHH/rB:;;d2;d3;s4s5;s1;s7;t1;s2s3s8;d6;s4;s5;s2;s3;s7;s7;s8;s8;/rC:0,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI194768

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194768.sdf

Formula	C₈H₆Cl₂N₂O
MW	217.05
InChIKey	YOBDTKGJCIQMHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.06878
PSA	45.79
MR	51.347
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.38313
PM7_Total_Energy_ev	-2263.79077
PM7_Electronic_Energy_ev	-11496.82799
PM7_Dipole_Debye	9.18521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	222.01
PM7_COSMO_Volue_cubic_ang	232.26
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	2.8777777909176914
OPENEYE_Name	3-(3,5-dichloro-4-oxo-1-pyridyl)propanenitrile
SMILES	C(#N)CCn1cc(c(=O)c(c1)Cl)Cl
Canonical_SMILES	N#CCCn1cc(Cl)c(=O)c(c1)Cl
InChI	1/C8H6Cl2N2O/c9-6-4-12(3-1-2-11)5-7(10)8(6)13/h4-5H,1,3H2
InChI_3D	1S/C8H6Cl2N2O/c9-6-4-12(3-1-2-11)5-7(10)8(6)13/h4-5H,1,3H2
AuxInfo	1/0/N:7,1,8,2,3,4,5,6,12,13,9,10,11/E:(4,5)(6,7)(9,10)/rA:19nCCCCCCCCNNOClClHHHHHH/rB:;;d2;d3;s4s5;s1;s7;t1;s2s3s8;d6;s4;s5;s2;s3;s7;s7;s8;s8;/rC:0,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI194768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194768.sdf