CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31362_m1 (9332)

Formula C₈H₁₈NO₂

MW 160.24

InChIKey XQSLKIBWQSTAGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 0.6458

PSA 26.3

MR 44.2294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.94359

PM7_Total_Energy_ev -1996.33284

PM7_Electronic_Energy_ev -11470.16926

PM7_Dipole_Debye 8.73789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.936

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 212.45

PM7_COSMO_Volue_cubic_ang 226.38

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 13.936

PM7_Energy_Gap_ev 9.906

PM7_Global_Hardness_ev 4.953

PM7_Global_Softness_ev 0.20189783969311528

PM7_Chemical_Potential_ev -8.983

PM7_Electronigativity_ev 8.983

PM7_Back_Donation_Energy_ev -1.23825

PM7_Electrophilicity_ev 8.146001312335958

OPENEYE_Name (4-methoxy-4-oxo-butyl)-trimethyl-ammonium

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

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

InChI 1/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1

InChI_3D 1S/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,7,6,8,1,9,10,11/E:(1,2,3)/CRV:9+1/rA:29nCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s2s3s4s8;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.5,.866,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;

Duplicates ChEBI31362_m1;ChEBI145653

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31362_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31362_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31362_m1.sdf

Formula	C₈H₁₈NO₂
MW	160.24
InChIKey	XQSLKIBWQSTAGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	0.6458
PSA	26.3
MR	44.2294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.94359
PM7_Total_Energy_ev	-1996.33284
PM7_Electronic_Energy_ev	-11470.16926
PM7_Dipole_Debye	8.73789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.936
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	212.45
PM7_COSMO_Volue_cubic_ang	226.38
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	13.936
PM7_Energy_Gap_ev	9.906
PM7_Global_Hardness_ev	4.953
PM7_Global_Softness_ev	0.20189783969311528
PM7_Chemical_Potential_ev	-8.983
PM7_Electronigativity_ev	8.983
PM7_Back_Donation_Energy_ev	-1.23825
PM7_Electrophilicity_ev	8.146001312335958
OPENEYE_Name	(4-methoxy-4-oxo-butyl)-trimethyl-ammonium
SMILES	C(=O)(CCC[N+](C)(C)C)OC
Canonical_SMILES	COC(=O)CCC[N+](C)(C)C
InChI	1/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1
InChI_3D	1S/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,7,6,8,1,9,10,11/E:(1,2,3)/CRV:9+1/rA:29nCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s2s3s4s8;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.5,.866,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;
Duplicates	ChEBI31362_m1;ChEBI145653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31362_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31362_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31362_m1.sdf