CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34036 (10624)

Formula C₃H₅Cl₃

MW 147.43

InChIKey CFXQEHVMCRXUSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.0714

PSA 0

MR 30.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.27155

PM7_Total_Energy_ev -1237.23209

PM7_Electronic_Energy_ev -4394.81258

PM7_Dipole_Debye 1.86612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.161

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 148.53

PM7_COSMO_Volue_cubic_ang 147.9

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 11.161

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -5.7905

PM7_Electronigativity_ev 5.7905

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 3.121673051857369

OPENEYE_Name 1,2,3-trichloropropane

SMILES C(C(CCl)Cl)Cl

Canonical_SMILES ClCC(CCl)Cl

InChI 1/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

InChI_3D 1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:11nCCCClClClHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;/rC:;0,-2,0;0,-1,0;0,1,0;0,-3,0;1,-1,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;

Duplicates ChEBI34036

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34036.sdf

Formula	C₃H₅Cl₃
MW	147.43
InChIKey	CFXQEHVMCRXUSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.0714
PSA	0
MR	30.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.27155
PM7_Total_Energy_ev	-1237.23209
PM7_Electronic_Energy_ev	-4394.81258
PM7_Dipole_Debye	1.86612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.161
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	148.53
PM7_COSMO_Volue_cubic_ang	147.9
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	11.161
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-5.7905
PM7_Electronigativity_ev	5.7905
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	3.121673051857369
OPENEYE_Name	1,2,3-trichloropropane
SMILES	C(C(CCl)Cl)Cl
Canonical_SMILES	ClCC(CCl)Cl
InChI	1/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
InChI_3D	1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:11nCCCClClClHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;/rC:;0,-2,0;0,-1,0;0,1,0;0,-3,0;1,-1,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;
Duplicates	ChEBI34036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34036.sdf