CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19982 (7187)

Formula C₃H₃ClO₂

MW 106.51

InChIKey MHMUCYJKZUZMNJ-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.8235

PSA 37.3

MR 22.6288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.82542

PM7_Total_Energy_ev -1266.254

PM7_Electronic_Energy_ev -3973.04586

PM7_Dipole_Debye 0.75179

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.957

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 125.96

PM7_COSMO_Volue_cubic_ang 111.48

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 10.957

PM7_Energy_Gap_ev 9.978

PM7_Global_Hardness_ev 4.989

PM7_Global_Softness_ev 0.20044097013429546

PM7_Chemical_Potential_ev -5.968

PM7_Electronigativity_ev 5.968

PM7_Back_Donation_Energy_ev -1.24725

PM7_Electrophilicity_ev 3.569555421928242

OPENEYE_Name (~{E})-3-chloroprop-2-enoic acid

SMILES C(=CCl)C(=O)O

Canonical_SMILES OC(=O)/C=C/Cl

InChI 1/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/f/h5H

InChI_3D 1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+

AuxInfo 1/1/N:1,2,3,6,4,5/E:(5,6)/F:1,2,3,6,5,4/rA:9nCCCOOClHHH/rB:w1;s1;d3;s3;s2;s1;s2;s5;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,1.7321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;

Duplicates ChEBI19982;ChEBI194631

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19982.sdf

Formula	C₃H₃ClO₂
MW	106.51
InChIKey	MHMUCYJKZUZMNJ-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.8235
PSA	37.3
MR	22.6288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.82542
PM7_Total_Energy_ev	-1266.254
PM7_Electronic_Energy_ev	-3973.04586
PM7_Dipole_Debye	0.75179
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.957
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	125.96
PM7_COSMO_Volue_cubic_ang	111.48
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	10.957
PM7_Energy_Gap_ev	9.978
PM7_Global_Hardness_ev	4.989
PM7_Global_Softness_ev	0.20044097013429546
PM7_Chemical_Potential_ev	-5.968
PM7_Electronigativity_ev	5.968
PM7_Back_Donation_Energy_ev	-1.24725
PM7_Electrophilicity_ev	3.569555421928242
OPENEYE_Name	(~{E})-3-chloroprop-2-enoic acid
SMILES	C(=CCl)C(=O)O
Canonical_SMILES	OC(=O)/C=C/Cl
InChI	1/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/f/h5H
InChI_3D	1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
AuxInfo	1/1/N:1,2,3,6,4,5/E:(5,6)/F:1,2,3,6,5,4/rA:9nCCCOOClHHH/rB:w1;s1;d3;s3;s2;s1;s2;s5;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,1.7321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;
Duplicates	ChEBI19982;ChEBI194631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19982.sdf