CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18624 (7048)

Formula C₃H₄Cl₂

MW 110.97

InChIKey UOORRWUZONOOLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 5

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 1.78

logP 1.9777

PSA 0

MR 25.653

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.09089

PM7_Total_Energy_ev -955.9401

PM7_Electronic_Energy_ev -2929.29894

PM7_Dipole_Debye 2.10758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 132.43

PM7_COSMO_Volue_cubic_ang 119.27

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 10.027

PM7_Global_Hardness_ev 5.0135

PM7_Global_Softness_ev 0.1994614540740002

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.253375

PM7_Electrophilicity_ev 2.9129969332801435

OPENEYE_Name (~{E})-1,3-dichloroprop-1-ene

SMILES C(=CCl)CCl

Canonical_SMILES ClC/C=C/Cl

InChI 1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2

InChI_3D 1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+

AuxInfo 1/0/N:1,2,3,4,5/rA:9nCCCClClHHHH/rB:w1;s1;s2;s3;s1;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,0,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI18624;ChEBI18809

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18624.sdf

Formula	C₃H₄Cl₂
MW	110.97
InChIKey	UOORRWUZONOOLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	5
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	1.78
logP	1.9777
PSA	0
MR	25.653
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.09089
PM7_Total_Energy_ev	-955.9401
PM7_Electronic_Energy_ev	-2929.29894
PM7_Dipole_Debye	2.10758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	132.43
PM7_COSMO_Volue_cubic_ang	119.27
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	10.027
PM7_Global_Hardness_ev	5.0135
PM7_Global_Softness_ev	0.1994614540740002
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.253375
PM7_Electrophilicity_ev	2.9129969332801435
OPENEYE_Name	(~{E})-1,3-dichloroprop-1-ene
SMILES	C(=CCl)CCl
Canonical_SMILES	ClC/C=C/Cl
InChI	1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2
InChI_3D	1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+
AuxInfo	1/0/N:1,2,3,4,5/rA:9nCCCClClHHHH/rB:w1;s1;s2;s3;s1;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,0,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI18624;ChEBI18809
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18624.sdf