CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34573 (11077)

Formula C₄H₈Cl₂O

MW 143.01

InChIKey ZNSMNVMLTJELDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.4806

PSA 9.23

MR 32.019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.35882

PM7_Total_Energy_ev -1428.40684

PM7_Electronic_Energy_ev -5635.22179

PM7_Dipole_Debye 5.21087

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.389

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 166.87

PM7_COSMO_Volue_cubic_ang 160.12

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 10.389

PM7_Energy_Gap_ev 11.181

PM7_Global_Hardness_ev 5.5905

PM7_Global_Softness_ev 0.17887487702352203

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.397625

PM7_Electrophilicity_ev 2.0593508854306415

OPENEYE_Name 1-chloro-2-(2-chloroethoxy)ethane

SMILES C(CCl)OCCCl

Canonical_SMILES ClCCOCCCl

InChI 1/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

InChI_3D 1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

AuxInfo 1/0/N:3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)/rA:15nCCCCOClClHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;2,0,0;-4,0,0;0,-.5,0;0,.5,0;-2,-.5,0;-2,.5,0;1,-.5,0;1,.5,0;-3,.5,0;-3,-.5,0;

Duplicates ChEBI34573

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34573.sdf

Formula	C₄H₈Cl₂O
MW	143.01
InChIKey	ZNSMNVMLTJELDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.4806
PSA	9.23
MR	32.019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.35882
PM7_Total_Energy_ev	-1428.40684
PM7_Electronic_Energy_ev	-5635.22179
PM7_Dipole_Debye	5.21087
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.389
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	166.87
PM7_COSMO_Volue_cubic_ang	160.12
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	10.389
PM7_Energy_Gap_ev	11.181
PM7_Global_Hardness_ev	5.5905
PM7_Global_Softness_ev	0.17887487702352203
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.397625
PM7_Electrophilicity_ev	2.0593508854306415
OPENEYE_Name	1-chloro-2-(2-chloroethoxy)ethane
SMILES	C(CCl)OCCCl
Canonical_SMILES	ClCCOCCCl
InChI	1/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
InChI_3D	1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
AuxInfo	1/0/N:3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)/rA:15nCCCCOClClHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;2,0,0;-4,0,0;0,-.5,0;0,.5,0;-2,-.5,0;-2,.5,0;1,-.5,0;1,.5,0;-3,.5,0;-3,-.5,0;
Duplicates	ChEBI34573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34573.sdf