CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23120 (7408)

Formula C₃H₅ClO

MW 92.52

InChIKey HJGHXDNIPAWLLE-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 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.7312

PSA 20.23

MR 22.0188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.7989

PM7_Total_Energy_ev -997.57785

PM7_Electronic_Energy_ev -3113.51575

PM7_Dipole_Debye 3.24942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.189

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 123.13

PM7_COSMO_Volue_cubic_ang 107.12

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 10.189

PM7_Energy_Gap_ev 10.315

PM7_Global_Hardness_ev 5.1575

PM7_Global_Softness_ev 0.19389238972370335

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.289375

PM7_Electrophilicity_ev 2.4542891177896267

OPENEYE_Name (~{E})-3-chloroprop-2-en-1-ol

SMILES C(=CCl)CO

Canonical_SMILES OC/C=C/Cl

InChI 1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2

InChI_3D 1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+

AuxInfo 1/0/N:1,2,3,5,4/rA:10nCCCOClHHHHH/rB:w1;s1;s3;s2;s1;s2;s3;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;

Duplicates ChEBI23120;ChEBI28960;ChEBI28967

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23120.sdf

Formula	C₃H₅ClO
MW	92.52
InChIKey	HJGHXDNIPAWLLE-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	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.7312
PSA	20.23
MR	22.0188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.7989
PM7_Total_Energy_ev	-997.57785
PM7_Electronic_Energy_ev	-3113.51575
PM7_Dipole_Debye	3.24942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.189
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	123.13
PM7_COSMO_Volue_cubic_ang	107.12
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	10.189
PM7_Energy_Gap_ev	10.315
PM7_Global_Hardness_ev	5.1575
PM7_Global_Softness_ev	0.19389238972370335
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.289375
PM7_Electrophilicity_ev	2.4542891177896267
OPENEYE_Name	(~{E})-3-chloroprop-2-en-1-ol
SMILES	C(=CCl)CO
Canonical_SMILES	OC/C=C/Cl
InChI	1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2
InChI_3D	1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+
AuxInfo	1/0/N:1,2,3,5,4/rA:10nCCCOClHHHHH/rB:w1;s1;s3;s2;s1;s2;s3;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;
Duplicates	ChEBI23120;ChEBI28960;ChEBI28967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23120.sdf