CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2417_m1 (588)

Formula C₇H₁₆NO₂

MW 146.21

InChIKey OIPILFWXSMYKGL-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 4

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 0.3

logP 0.2557

PSA 26.3

MR 39.4224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.01124

PM7_Total_Energy_ev -1846.17328

PM7_Electronic_Energy_ev -9835.38809

PM7_Dipole_Debye 9.87509

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.935

PM7_LUMO_Energy_ev -4.464

PM7_COSMO_Area_square_ang 201.06

PM7_COSMO_Volue_cubic_ang 204.09

PM7_Electron_Affinity_ev 4.464

PM7_Ionization_Energy_ev 13.935

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -9.1995

PM7_Electronigativity_ev 9.1995

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 8.935782942667089

OPENEYE_Name 2-acetoxyethyl(trimethyl)ammonium

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

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

InChI 1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

InChI_3D 1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,9,10/E:(2,3,4)/CRV:8+1/rA:26nCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s3s4s5s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates ChEBI2417_m1;ChEBI15355;ChEBI55316_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2417_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2417_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2417_m1.sdf

Formula	C₇H₁₆NO₂
MW	146.21
InChIKey	OIPILFWXSMYKGL-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	4
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	0.3
logP	0.2557
PSA	26.3
MR	39.4224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.01124
PM7_Total_Energy_ev	-1846.17328
PM7_Electronic_Energy_ev	-9835.38809
PM7_Dipole_Debye	9.87509
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.935
PM7_LUMO_Energy_ev	-4.464
PM7_COSMO_Area_square_ang	201.06
PM7_COSMO_Volue_cubic_ang	204.09
PM7_Electron_Affinity_ev	4.464
PM7_Ionization_Energy_ev	13.935
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-9.1995
PM7_Electronigativity_ev	9.1995
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	8.935782942667089
OPENEYE_Name	2-acetoxyethyl(trimethyl)ammonium
SMILES	C(=O)(C)OCC[N+](C)(C)C
Canonical_SMILES	CC(=O)OCC[N+](C)(C)C
InChI	1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChI_3D	1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,9,10/E:(2,3,4)/CRV:8+1/rA:26nCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s3s4s5s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	ChEBI2417_m1;ChEBI15355;ChEBI55316_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2417_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2417_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2417_m1.sdf