CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3246 (1141)

Formula C₈H₁₈NO

MW 144.24

InChIKey NFIMAPQYTHEQEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 1.13

logP 1.0618

PSA 17.07

MR 43.1444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.45071

PM7_Total_Energy_ev -1700.74182

PM7_Electronic_Energy_ev -9703.89492

PM7_Dipole_Debye 8.67477

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.296

PM7_LUMO_Energy_ev -4.351

PM7_COSMO_Area_square_ang 205.68

PM7_COSMO_Volue_cubic_ang 215.3

PM7_Electron_Affinity_ev 4.351

PM7_Ionization_Energy_ev 14.296

PM7_Energy_Gap_ev 9.945

PM7_Global_Hardness_ev 4.9725

PM7_Global_Softness_ev 0.20110608345902464

PM7_Chemical_Potential_ev -9.3235

PM7_Electronigativity_ev 9.3235

PM7_Back_Donation_Energy_ev -1.243125

PM7_Electrophilicity_ev 8.740839844142785

OPENEYE_Name trimethyl(2-oxopentyl)ammonium

SMILES C(=O)(CCC)C[N+](C)(C)C

Canonical_SMILES CCCC(=O)C[N+](C)(C)C

InChI 1/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1

InChI_3D 1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,8,6,7,1,9,10/E:(2,3,4)/CRV:9+1/rA:28nCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s4s5s7;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-1.5,-2.5981,0;-1.5,2.5981,0;-1.866,1.2321,0;-.134,2.2321,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-1.616,.799,0;-2.116,1.6651,0;-2.299,.9821,0;.116,1.799,0;.299,2.4821,0;-.384,2.6651,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;

Duplicates ChEBI3246

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3246.sdf

Formula	C₈H₁₈NO
MW	144.24
InChIKey	NFIMAPQYTHEQEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	1.13
logP	1.0618
PSA	17.07
MR	43.1444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.45071
PM7_Total_Energy_ev	-1700.74182
PM7_Electronic_Energy_ev	-9703.89492
PM7_Dipole_Debye	8.67477
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.296
PM7_LUMO_Energy_ev	-4.351
PM7_COSMO_Area_square_ang	205.68
PM7_COSMO_Volue_cubic_ang	215.3
PM7_Electron_Affinity_ev	4.351
PM7_Ionization_Energy_ev	14.296
PM7_Energy_Gap_ev	9.945
PM7_Global_Hardness_ev	4.9725
PM7_Global_Softness_ev	0.20110608345902464
PM7_Chemical_Potential_ev	-9.3235
PM7_Electronigativity_ev	9.3235
PM7_Back_Donation_Energy_ev	-1.243125
PM7_Electrophilicity_ev	8.740839844142785
OPENEYE_Name	trimethyl(2-oxopentyl)ammonium
SMILES	C(=O)(CCC)C[N+](C)(C)C
Canonical_SMILES	CCCC(=O)C[N+](C)(C)C
InChI	1/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1
InChI_3D	1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,8,6,7,1,9,10/E:(2,3,4)/CRV:9+1/rA:28nCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s4s5s7;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-1.5,-2.5981,0;-1.5,2.5981,0;-1.866,1.2321,0;-.134,2.2321,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-1.616,.799,0;-2.116,1.6651,0;-2.299,.9821,0;.116,1.799,0;.299,2.4821,0;-.384,2.6651,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;
Duplicates	ChEBI3246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3246.sdf