CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47220 (13767)

Formula C₃H₅ClO

MW 92.52

InChIKey BULLHNJGPPOUOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 0.8142

PSA 17.07

MR 21.531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.25748

PM7_Total_Energy_ev -998.3388

PM7_Electronic_Energy_ev -3194.32321

PM7_Dipole_Debye 4.38013

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 120.83

PM7_COSMO_Volue_cubic_ang 108.47

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 10.769

PM7_Global_Hardness_ev 5.3845

PM7_Global_Softness_ev 0.18571826539140124

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.346125

PM7_Electrophilicity_ev 2.401551699322128

OPENEYE_Name 1-chloropropan-2-one

SMILES C(=O)(C)CCl

Canonical_SMILES CC(=O)CCl

InChI 1/C3H5ClO/c1-3(5)2-4/h2H2,1H3

InChI_3D 1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3

AuxInfo 1/0/N:2,3,1,5,4/rA:10nCCCOClHHHHH/rB:s1;s1;d1;s3;s2;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI47220

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47220.sdf

Formula	C₃H₅ClO
MW	92.52
InChIKey	BULLHNJGPPOUOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	0.8142
PSA	17.07
MR	21.531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.25748
PM7_Total_Energy_ev	-998.3388
PM7_Electronic_Energy_ev	-3194.32321
PM7_Dipole_Debye	4.38013
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	120.83
PM7_COSMO_Volue_cubic_ang	108.47
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	10.769
PM7_Global_Hardness_ev	5.3845
PM7_Global_Softness_ev	0.18571826539140124
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.346125
PM7_Electrophilicity_ev	2.401551699322128
OPENEYE_Name	1-chloropropan-2-one
SMILES	C(=O)(C)CCl
Canonical_SMILES	CC(=O)CCl
InChI	1/C3H5ClO/c1-3(5)2-4/h2H2,1H3
InChI_3D	1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
AuxInfo	1/0/N:2,3,1,5,4/rA:10nCCCOClHHHHH/rB:s1;s1;d1;s3;s2;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI47220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47220.sdf