CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3926 (1565)

Formula C₈H₁₆NO

MW 142.22

InChIKey LPHLEOXDGOXACA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 3

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 1.02

logP 0.8378

PSA 17.07

MR 42.6704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.14093

PM7_Total_Energy_ev -1673.19001

PM7_Electronic_Energy_ev -9181.50494

PM7_Dipole_Debye 6.54327

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.776

PM7_LUMO_Energy_ev -4.182

PM7_COSMO_Area_square_ang 201.37

PM7_COSMO_Volue_cubic_ang 207.05

PM7_Electron_Affinity_ev 4.182

PM7_Ionization_Energy_ev 13.776

PM7_Energy_Gap_ev 9.594

PM7_Global_Hardness_ev 4.797

PM7_Global_Softness_ev 0.20846362309776945

PM7_Chemical_Potential_ev -8.979

PM7_Electronigativity_ev 8.979

PM7_Back_Donation_Energy_ev -1.19925

PM7_Electrophilicity_ev 8.403423076923078

OPENEYE_Name trimethyl-[(~{E})-2-oxopent-3-enyl]ammonium

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

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

InChI 1/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1

InChI_3D 1S/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1/b6-5+

AuxInfo 1/0/N:4,5,6,7,2,1,8,3,9,10/E:(2,3,4)/CRV:9+1/rA:26nCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5s6s7s8;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-2.5,-.134,0;-2.5,1.866,0;-1.5,.866,0;-2.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-3,-.134,0;-2,-.134,0;-2.5,-.634,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI3926

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3926.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3926.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3926.sdf

Formula	C₈H₁₆NO
MW	142.22
InChIKey	LPHLEOXDGOXACA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	3
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	1.02
logP	0.8378
PSA	17.07
MR	42.6704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.14093
PM7_Total_Energy_ev	-1673.19001
PM7_Electronic_Energy_ev	-9181.50494
PM7_Dipole_Debye	6.54327
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.776
PM7_LUMO_Energy_ev	-4.182
PM7_COSMO_Area_square_ang	201.37
PM7_COSMO_Volue_cubic_ang	207.05
PM7_Electron_Affinity_ev	4.182
PM7_Ionization_Energy_ev	13.776
PM7_Energy_Gap_ev	9.594
PM7_Global_Hardness_ev	4.797
PM7_Global_Softness_ev	0.20846362309776945
PM7_Chemical_Potential_ev	-8.979
PM7_Electronigativity_ev	8.979
PM7_Back_Donation_Energy_ev	-1.19925
PM7_Electrophilicity_ev	8.403423076923078
OPENEYE_Name	trimethyl-[(~{E})-2-oxopent-3-enyl]ammonium
SMILES	C(=CC)C(=O)C[N+](C)(C)C
Canonical_SMILES	C/C=C/C(=O)C[N+](C)(C)C
InChI	1/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1
InChI_3D	1S/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1/b6-5+
AuxInfo	1/0/N:4,5,6,7,2,1,8,3,9,10/E:(2,3,4)/CRV:9+1/rA:26nCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5s6s7s8;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-2.5,-.134,0;-2.5,1.866,0;-1.5,.866,0;-2.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-3,-.134,0;-2,-.134,0;-2.5,-.634,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI3926
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3926.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3926.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3926.sdf