CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189107 (103357)

Formula C₄H₈ClI

MW 218.46

InChIKey JXOSPTBRSOYXGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 6

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 2.92

logP 2.4404

PSA 0

MR 39.101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.29104

PM7_Total_Energy_ev -1090.18522

PM7_Electronic_Energy_ev -4122.0246

PM7_Dipole_Debye 0.11028

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev 0.52

PM7_COSMO_Area_square_ang 170.18

PM7_COSMO_Volue_cubic_ang 165.27

PM7_Electron_Affinity_ev -0.52

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 1.9187910660582805

OPENEYE_Name 1-chloro-4-iodo-butane

SMILES C(CCI)CCl

Canonical_SMILES ClCCCCI

InChI 1/C4H8ClI/c5-3-1-2-4-6/h1-4H2

InChI_3D 1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/rA:14nCCCCClIHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,-.5,0;1,.5,0;-1,.5,0;-1,-.5,0;2,-.5,0;2,.5,0;

Duplicates ChEBI189107

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189107.sdf

Formula	C₄H₈ClI
MW	218.46
InChIKey	JXOSPTBRSOYXGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	6
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	2.92
logP	2.4404
PSA	0
MR	39.101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.29104
PM7_Total_Energy_ev	-1090.18522
PM7_Electronic_Energy_ev	-4122.0246
PM7_Dipole_Debye	0.11028
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	0.52
PM7_COSMO_Area_square_ang	170.18
PM7_COSMO_Volue_cubic_ang	165.27
PM7_Electron_Affinity_ev	-0.52
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	1.9187910660582805
OPENEYE_Name	1-chloro-4-iodo-butane
SMILES	C(CCI)CCl
Canonical_SMILES	ClCCCCI
InChI	1/C4H8ClI/c5-3-1-2-4-6/h1-4H2
InChI_3D	1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/rA:14nCCCCClIHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,-.5,0;1,.5,0;-1,.5,0;-1,-.5,0;2,-.5,0;2,.5,0;
Duplicates	ChEBI189107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189107.sdf