CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193586_s0 (106905)

Formula C₈H₁₈NO₂

MW 160.24

InChIKey PTYLPUWHSVKPIO-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 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.2966

PSA 26.3

MR 44.2294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.20068

PM7_Total_Energy_ev -1995.47659

PM7_Electronic_Energy_ev -11741.97206

PM7_Dipole_Debye 8.02479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.356

PM7_LUMO_Energy_ev -4.161

PM7_COSMO_Area_square_ang 210.45

PM7_COSMO_Volue_cubic_ang 229.59

PM7_Electron_Affinity_ev 4.161

PM7_Ionization_Energy_ev 13.356

PM7_Energy_Gap_ev 9.195

PM7_Global_Hardness_ev 4.5975

PM7_Global_Softness_ev 0.21750951604132682

PM7_Chemical_Potential_ev -8.7585

PM7_Electronigativity_ev 8.7585

PM7_Back_Donation_Energy_ev -1.149375

PM7_Electrophilicity_ev 8.342721288743883

OPENEYE_Name [(2~{S})-2-methoxy-3-oxo-butyl]-trimethyl-ammonium

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

Canonical_SMILES CO[C@H](C(=O)C)C[N+](C)(C)C

InChI 1/C8H18NO2/c1-7(10)8(11-5)6-9(2,3)4/h8H,6H2,1-5H3/q+1

InChI_3D 1S/C8H18NO2/c1-7(10)8(11-5)6-9(2,3)4/h8H,6H2,1-5H3/q+1/t8-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,9,10,11/E:(2,3,4)/CRV:9+1/rA:29cCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s3s4s5s7;d1;s6s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-2,3.4641,0;-2.366,2.0981,0;-.634,3.0981,0;1.2321,1.866,0;-1,1.7321,0;-.5,.866,0;-1.5,2.5981,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.884,3.5311,0;-.384,2.6651,0;-.201,3.3481,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;

Duplicates ChEBI193586_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193586_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193586_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193586_s0.sdf

Formula	C₈H₁₈NO₂
MW	160.24
InChIKey	PTYLPUWHSVKPIO-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	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.2966
PSA	26.3
MR	44.2294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.20068
PM7_Total_Energy_ev	-1995.47659
PM7_Electronic_Energy_ev	-11741.97206
PM7_Dipole_Debye	8.02479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.356
PM7_LUMO_Energy_ev	-4.161
PM7_COSMO_Area_square_ang	210.45
PM7_COSMO_Volue_cubic_ang	229.59
PM7_Electron_Affinity_ev	4.161
PM7_Ionization_Energy_ev	13.356
PM7_Energy_Gap_ev	9.195
PM7_Global_Hardness_ev	4.5975
PM7_Global_Softness_ev	0.21750951604132682
PM7_Chemical_Potential_ev	-8.7585
PM7_Electronigativity_ev	8.7585
PM7_Back_Donation_Energy_ev	-1.149375
PM7_Electrophilicity_ev	8.342721288743883
OPENEYE_Name	[(2~{S})-2-methoxy-3-oxo-butyl]-trimethyl-ammonium
SMILES	C(=O)(C)C(C[N+](C)(C)C)OC
Canonical_SMILES	CO[C@H](C(=O)C)C[N+](C)(C)C
InChI	1/C8H18NO2/c1-7(10)8(11-5)6-9(2,3)4/h8H,6H2,1-5H3/q+1
InChI_3D	1S/C8H18NO2/c1-7(10)8(11-5)6-9(2,3)4/h8H,6H2,1-5H3/q+1/t8-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,9,10,11/E:(2,3,4)/CRV:9+1/rA:29cCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s3s4s5s7;d1;s6s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-2,3.4641,0;-2.366,2.0981,0;-.634,3.0981,0;1.2321,1.866,0;-1,1.7321,0;-.5,.866,0;-1.5,2.5981,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.884,3.5311,0;-.384,2.6651,0;-.201,3.3481,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;
Duplicates	ChEBI193586_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193586_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193586_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193586_s0.sdf