CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44470 (13376)

Formula C₈H₁₈NO

MW 144.24

InChIKey UKCYTFTWLWVZSO-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 0.86

logP 1.0618

PSA 17.07

MR 43.1444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.39413

PM7_Total_Energy_ev -1700.96087

PM7_Electronic_Energy_ev -9587.68186

PM7_Dipole_Debye 9.84823

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.054

PM7_LUMO_Energy_ev -4.216

PM7_COSMO_Area_square_ang 208.02

PM7_COSMO_Volue_cubic_ang 215.55

PM7_Electron_Affinity_ev 4.216

PM7_Ionization_Energy_ev 13.054

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -8.635

PM7_Electronigativity_ev 8.635

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 8.436662706494682

OPENEYE_Name trimethyl(4-oxopentyl)ammonium

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

Canonical_SMILES CC(=O)CCC[N+](C)(C)C

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

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

AuxInfo 1/0/N:2,3,4,5,7,6,8,1,9,10/E:(2,3,4)/CRV:9+1/rA:28nCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s6;s7;s3s4s5s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-2.5,4.3301,0;-1.134,3.9641,0;-2.866,2.9641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-1.384,4.3971,0;-.884,3.5311,0;-.701,4.2141,0;-3.116,3.3971,0;-2.616,2.5311,0;-3.299,2.7141,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;

Duplicates ChEBI44470

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44470.sdf

Formula	C₈H₁₈NO
MW	144.24
InChIKey	UKCYTFTWLWVZSO-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	0.86
logP	1.0618
PSA	17.07
MR	43.1444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.39413
PM7_Total_Energy_ev	-1700.96087
PM7_Electronic_Energy_ev	-9587.68186
PM7_Dipole_Debye	9.84823
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.054
PM7_LUMO_Energy_ev	-4.216
PM7_COSMO_Area_square_ang	208.02
PM7_COSMO_Volue_cubic_ang	215.55
PM7_Electron_Affinity_ev	4.216
PM7_Ionization_Energy_ev	13.054
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-8.635
PM7_Electronigativity_ev	8.635
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	8.436662706494682
OPENEYE_Name	trimethyl(4-oxopentyl)ammonium
SMILES	C(=O)(C)CCC[N+](C)(C)C
Canonical_SMILES	CC(=O)CCC[N+](C)(C)C
InChI	1/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1
InChI_3D	1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,7,6,8,1,9,10/E:(2,3,4)/CRV:9+1/rA:28nCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s6;s7;s3s4s5s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-2.5,4.3301,0;-1.134,3.9641,0;-2.866,2.9641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-1.384,4.3971,0;-.884,3.5311,0;-.701,4.2141,0;-3.116,3.3971,0;-2.616,2.5311,0;-3.299,2.7141,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;
Duplicates	ChEBI44470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44470.sdf