CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00888_p0 (1023)

Formula C₅H₁₁Cl₂N

MW 156.05

InChIKey HAWPXGHAZFHHAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 3

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 1.45

logP 1.3958

PSA 3.24

MR 38.637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.55498

PM7_Total_Energy_ev -1482.75946

PM7_Electronic_Energy_ev -6769.78089

PM7_Dipole_Debye 2.44926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev 0.488

PM7_COSMO_Area_square_ang 187.8

PM7_COSMO_Volue_cubic_ang 186.77

PM7_Electron_Affinity_ev -0.488

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 9.998

PM7_Global_Hardness_ev 4.999

PM7_Global_Softness_ev 0.20004000800160032

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.24975

PM7_Electrophilicity_ev 2.0353191638327663

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

SMILES CN(CCCl)CCCl

Canonical_SMILES ClCCN(CCCl)C

InChI 1/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

InChI_3D 1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

AuxInfo 1/0/N:1,4,5,2,3,7,8,6/E:(2,3)(4,5)(6,7)/rA:19nCCCCCNClClHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.866,1.5,0;.866,1.5,0;-1.7321,2,0;1.7321,2,0;0,1,0;-2.5981,2.5,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;1.116,1.067,0;.616,1.933,0;-1.4821,2.433,0;-1.9821,1.567,0;1.9821,1.567,0;1.4821,2.433,0;

Duplicates DB00888_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p0.sdf

Formula	C₅H₁₁Cl₂N
MW	156.05
InChIKey	HAWPXGHAZFHHAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	3
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	1.45
logP	1.3958
PSA	3.24
MR	38.637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.55498
PM7_Total_Energy_ev	-1482.75946
PM7_Electronic_Energy_ev	-6769.78089
PM7_Dipole_Debye	2.44926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	0.488
PM7_COSMO_Area_square_ang	187.8
PM7_COSMO_Volue_cubic_ang	186.77
PM7_Electron_Affinity_ev	-0.488
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	9.998
PM7_Global_Hardness_ev	4.999
PM7_Global_Softness_ev	0.20004000800160032
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.24975
PM7_Electrophilicity_ev	2.0353191638327663
OPENEYE_Name	2-chloro-~{N}-(2-chloroethyl)-~{N}-methyl-ethanamine
SMILES	CN(CCCl)CCCl
Canonical_SMILES	ClCCN(CCCl)C
InChI	1/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
InChI_3D	1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
AuxInfo	1/0/N:1,4,5,2,3,7,8,6/E:(2,3)(4,5)(6,7)/rA:19nCCCCCNClClHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.866,1.5,0;.866,1.5,0;-1.7321,2,0;1.7321,2,0;0,1,0;-2.5981,2.5,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;1.116,1.067,0;.616,1.933,0;-1.4821,2.433,0;-1.9821,1.567,0;1.9821,1.567,0;1.4821,2.433,0;
Duplicates	DB00888_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00888_p0.sdf