CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184302 (99039)

Formula C₈H₄ClNO

MW 165.58

InChIKey USEDMAWWQDFMFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 1.93728

PSA 40.86

MR 41.3405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.25233

PM7_Total_Energy_ev -1783.96035

PM7_Electronic_Energy_ev -7910.45073

PM7_Dipole_Debye 0.58806

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.96

PM7_LUMO_Energy_ev -1.884

PM7_COSMO_Area_square_ang 185.77

PM7_COSMO_Volue_cubic_ang 184.75

PM7_Electron_Affinity_ev 1.884

PM7_Ionization_Energy_ev 10.96

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -6.422

PM7_Electronigativity_ev 6.422

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 4.544081533715293

OPENEYE_Name 4-cyanobenzoyl chloride

SMILES C(#N)c1ccc(cc1)C(=O)Cl

Canonical_SMILES N#Cc1ccc(cc1)C(=O)Cl

InChI 1/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H

InChI_3D 1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,11,9,10/E:(1,2)(3,4)/rA:15nCCCCCCCCNOClHHHH/rB:;;d2;s3;s1s2d3;s4d5;s7;t1;d8;s8;s2;s3;s4;s5;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,3.0104,0;0,-2,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI184302

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184302.sdf

Formula	C₈H₄ClNO
MW	165.58
InChIKey	USEDMAWWQDFMFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	1.93728
PSA	40.86
MR	41.3405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.25233
PM7_Total_Energy_ev	-1783.96035
PM7_Electronic_Energy_ev	-7910.45073
PM7_Dipole_Debye	0.58806
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.96
PM7_LUMO_Energy_ev	-1.884
PM7_COSMO_Area_square_ang	185.77
PM7_COSMO_Volue_cubic_ang	184.75
PM7_Electron_Affinity_ev	1.884
PM7_Ionization_Energy_ev	10.96
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-6.422
PM7_Electronigativity_ev	6.422
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	4.544081533715293
OPENEYE_Name	4-cyanobenzoyl chloride
SMILES	C(#N)c1ccc(cc1)C(=O)Cl
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)Cl
InChI	1/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
InChI_3D	1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,11,9,10/E:(1,2)(3,4)/rA:15nCCCCCCCCNOClHHHH/rB:;;d2;s3;s1s2d3;s4d5;s7;t1;d8;s8;s2;s3;s4;s5;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,3.0104,0;0,-2,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI184302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184302.sdf