CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37599_p0 (12125)

Formula C₄H₉Cl₂N

MW 142.03

InChIKey TXFLGZOGNOOEFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.4445

PSA 12.03

MR 33.7357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.84336

PM7_Total_Energy_ev -1333.00446

PM7_Electronic_Energy_ev -5376.53676

PM7_Dipole_Debye 1.73598

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev 0.415

PM7_COSMO_Area_square_ang 173.48

PM7_COSMO_Volue_cubic_ang 165.18

PM7_Electron_Affinity_ev -0.415

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 10.274

PM7_Global_Hardness_ev 5.137

PM7_Global_Softness_ev 0.19466614755693984

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.28425

PM7_Electrophilicity_ev 2.170263188631497

OPENEYE_Name 2-chloro-~{N}-(2-chloroethyl)ethanamine

SMILES C(CCl)NCCCl

Canonical_SMILES ClCCNCCCl

InChI 1/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2

InChI_3D 1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2

AuxInfo 1/0/N:3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)/rA:16nCCCCNClClHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;-1.5,-.866,0;1,0,0;-2,-1.7321,0;-1,0,0;2,0,0;-2.5,-2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;1,-.5,0;1,.5,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-1.25,.433,0;

Duplicates ChEBI37599_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p0.sdf

Formula	C₄H₉Cl₂N
MW	142.03
InChIKey	TXFLGZOGNOOEFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.4445
PSA	12.03
MR	33.7357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.84336
PM7_Total_Energy_ev	-1333.00446
PM7_Electronic_Energy_ev	-5376.53676
PM7_Dipole_Debye	1.73598
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	0.415
PM7_COSMO_Area_square_ang	173.48
PM7_COSMO_Volue_cubic_ang	165.18
PM7_Electron_Affinity_ev	-0.415
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	10.274
PM7_Global_Hardness_ev	5.137
PM7_Global_Softness_ev	0.19466614755693984
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.28425
PM7_Electrophilicity_ev	2.170263188631497
OPENEYE_Name	2-chloro-~{N}-(2-chloroethyl)ethanamine
SMILES	C(CCl)NCCCl
Canonical_SMILES	ClCCNCCCl
InChI	1/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2
InChI_3D	1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2
AuxInfo	1/0/N:3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)/rA:16nCCCCNClClHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;-1.5,-.866,0;1,0,0;-2,-1.7321,0;-1,0,0;2,0,0;-2.5,-2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;1,-.5,0;1,.5,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-1.25,.433,0;
Duplicates	ChEBI37599_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p0.sdf