CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31913_m1_t0 (9894)

Formula C₅H₁₁Cl₂NO

MW 172.05

InChIKey AFLXUQUGROGEFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.2998

PSA 20.23

MR 38.8449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.01196

PM7_Total_Energy_ev -1776.0605

PM7_Electronic_Energy_ev -8497.37808

PM7_Dipole_Debye 4.32979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 193.32

PM7_COSMO_Volue_cubic_ang 198.72

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 2.3703290251916758

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

SMILES C[N+](CCCl)(CCCl)[O-]

Canonical_SMILES ClCC[N+](CCCl)(O)C

InChI 1/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3

InChI_3D 1S/C5H12Cl2NO/c1-8(9,4-2-6)5-3-7/h9H,2-5H2,1H3/q+1

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7/E:(2,3)(4,5)(6,7)/CRV:8+1,9-1/rA:20nCCCCCN+O-ClClHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s6;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-1,1,0;1,1,0;-2,1,0;2,1,0;0,1,0;0,2,0;-3,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;1,.5,0;1,1.5,0;-2,1.5,0;-2,.5,0;2,.5,0;2,1.5,0;

Duplicates ChEBI31913_m1_t0;ChEBI31913_m1_t1;ChEBI82354

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31913_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31913_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31913_m1_t0.sdf

Formula	C₅H₁₁Cl₂NO
MW	172.05
InChIKey	AFLXUQUGROGEFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.2998
PSA	20.23
MR	38.8449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.01196
PM7_Total_Energy_ev	-1776.0605
PM7_Electronic_Energy_ev	-8497.37808
PM7_Dipole_Debye	4.32979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	193.32
PM7_COSMO_Volue_cubic_ang	198.72
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	2.3703290251916758
OPENEYE_Name	2-chloro-~{N}-(2-chloroethyl)-~{N}-methyl-ethanamine oxide
SMILES	C[N+](CCCl)(CCCl)[O-]
Canonical_SMILES	ClCC[N+](CCCl)(O)C
InChI	1/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3
InChI_3D	1S/C5H12Cl2NO/c1-8(9,4-2-6)5-3-7/h9H,2-5H2,1H3/q+1
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7/E:(2,3)(4,5)(6,7)/CRV:8+1,9-1/rA:20nCCCCCN+O-ClClHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s6;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-1,1,0;1,1,0;-2,1,0;2,1,0;0,1,0;0,2,0;-3,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;1,.5,0;1,1.5,0;-2,1.5,0;-2,.5,0;2,.5,0;2,1.5,0;
Duplicates	ChEBI31913_m1_t0;ChEBI31913_m1_t1;ChEBI82354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31913_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31913_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31913_m1_t0.sdf