CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08837 (8470)

Formula C₈H₂₀N

MW 130.25

InChIKey CBXCPBUEXACCNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 1.8828

PSA 0

MR 42.9444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.75301

PM7_Total_Energy_ev -1432.96978

PM7_Electronic_Energy_ev -8986.05676

PM7_Dipole_Debye 0.00113

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -16.221

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 186.77

PM7_COSMO_Volue_cubic_ang 206.08

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 16.221

PM7_Energy_Gap_ev 12.409

PM7_Global_Hardness_ev 6.2045

PM7_Global_Softness_ev 0.1611733419292449

PM7_Chemical_Potential_ev -10.0165

PM7_Electronigativity_ev 10.0165

PM7_Back_Donation_Energy_ev -1.551125

PM7_Electrophilicity_ev 8.085282637601741

OPENEYE_Name tetraethylammonium

SMILES CC[N+](CC)(CC)CC

Canonical_SMILES CC[N+](CC)(CC)CC

InChI 1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1

InChI_3D 1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4)(5,6,7,8)/CRV:9+1/rA:29nCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;2,2,0;-2,2,0;0,4,0;0,1,0;1,2,0;-1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,2.5,0;2.5,2,0;-2,2.5,0;-2,1.5,0;-2.5,2,0;.5,4,0;-.5,4,0;0,4.5,0;-.5,1,0;.5,1,0;1,2.5,0;1,1.5,0;-1,2.5,0;-1,1.5,0;-.5,3,0;.5,3,0;

Duplicates DB08837

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08837.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08837.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08837.sdf

Formula	C₈H₂₀N
MW	130.25
InChIKey	CBXCPBUEXACCNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	1.8828
PSA	0
MR	42.9444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.75301
PM7_Total_Energy_ev	-1432.96978
PM7_Electronic_Energy_ev	-8986.05676
PM7_Dipole_Debye	0.00113
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-16.221
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	186.77
PM7_COSMO_Volue_cubic_ang	206.08
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	16.221
PM7_Energy_Gap_ev	12.409
PM7_Global_Hardness_ev	6.2045
PM7_Global_Softness_ev	0.1611733419292449
PM7_Chemical_Potential_ev	-10.0165
PM7_Electronigativity_ev	10.0165
PM7_Back_Donation_Energy_ev	-1.551125
PM7_Electrophilicity_ev	8.085282637601741
OPENEYE_Name	tetraethylammonium
SMILES	CC[N+](CC)(CC)CC
Canonical_SMILES	CC[N+](CC)(CC)CC
InChI	1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
InChI_3D	1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4)(5,6,7,8)/CRV:9+1/rA:29nCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;2,2,0;-2,2,0;0,4,0;0,1,0;1,2,0;-1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,2.5,0;2.5,2,0;-2,2.5,0;-2,1.5,0;-2.5,2,0;.5,4,0;-.5,4,0;0,4.5,0;-.5,1,0;.5,1,0;1,2.5,0;1,1.5,0;-1,2.5,0;-1,1.5,0;-.5,3,0;.5,3,0;
Duplicates	DB08837
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08837.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08837.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08837.sdf