CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37599_p7 (12126)

Formula C₄H₁₀Cl₂N

MW 143.04

InChIKey TXFLGZOGNOOEFZ-JJMUWRHVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.0274

PSA 16.61

MR 34.9934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.55032

PM7_Total_Energy_ev -1339.41575

PM7_Electronic_Energy_ev -5598.35458

PM7_Dipole_Debye 3.48532

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -14.644

PM7_LUMO_Energy_ev -4.919

PM7_COSMO_Area_square_ang 176.23

PM7_COSMO_Volue_cubic_ang 168.82

PM7_Electron_Affinity_ev 4.919

PM7_Ionization_Energy_ev 14.644

PM7_Energy_Gap_ev 9.725

PM7_Global_Hardness_ev 4.8625

PM7_Global_Softness_ev 0.20565552699228792

PM7_Chemical_Potential_ev -9.7815

PM7_Electronigativity_ev 9.7815

PM7_Back_Donation_Energy_ev -1.215625

PM7_Electrophilicity_ev 9.83832825192802

OPENEYE_Name bis(2-chloroethyl)ammonium

SMILES C(CCl)[NH2+]CCCl

Canonical_SMILES ClCC[NH2+]CCCl

InChI 1/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2/p+1/fC4H10Cl2N/h7H/q+1

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

AuxInfo 1/1/N:3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:17nCCCCN+ClClHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/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;-1,-.5,0;-1,.5,0;

Duplicates ChEBI37599_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p7.sdf

Formula	C₄H₁₀Cl₂N
MW	143.04
InChIKey	TXFLGZOGNOOEFZ-JJMUWRHVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.0274
PSA	16.61
MR	34.9934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.55032
PM7_Total_Energy_ev	-1339.41575
PM7_Electronic_Energy_ev	-5598.35458
PM7_Dipole_Debye	3.48532
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-14.644
PM7_LUMO_Energy_ev	-4.919
PM7_COSMO_Area_square_ang	176.23
PM7_COSMO_Volue_cubic_ang	168.82
PM7_Electron_Affinity_ev	4.919
PM7_Ionization_Energy_ev	14.644
PM7_Energy_Gap_ev	9.725
PM7_Global_Hardness_ev	4.8625
PM7_Global_Softness_ev	0.20565552699228792
PM7_Chemical_Potential_ev	-9.7815
PM7_Electronigativity_ev	9.7815
PM7_Back_Donation_Energy_ev	-1.215625
PM7_Electrophilicity_ev	9.83832825192802
OPENEYE_Name	bis(2-chloroethyl)ammonium
SMILES	C(CCl)[NH2+]CCCl
Canonical_SMILES	ClCC[NH2+]CCCl
InChI	1/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2/p+1/fC4H10Cl2N/h7H/q+1
InChI_3D	1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2/p+1
AuxInfo	1/1/N:3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:17nCCCCN+ClClHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/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;-1,-.5,0;-1,.5,0;
Duplicates	ChEBI37599_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37599_p7.sdf