CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32540_p7 (10325)

Formula C₈H₁₈NO₃

MW 176.24

InChIKey VTJCSBJRQLZNHE-ZJJOYYRINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -2.1698

PSA 61.97

MR 47.2473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.54824

PM7_Total_Energy_ev -2290.84535

PM7_Electronic_Energy_ev -13514.50743

PM7_Dipole_Debye 4.99252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.053

PM7_LUMO_Energy_ev -4.27

PM7_COSMO_Area_square_ang 214.05

PM7_COSMO_Volue_cubic_ang 236.2

PM7_Electron_Affinity_ev 4.27

PM7_Ionization_Energy_ev 14.053

PM7_Energy_Gap_ev 9.783

PM7_Global_Hardness_ev 4.8915

PM7_Global_Softness_ev 0.2044362669937647

PM7_Chemical_Potential_ev -9.1615

PM7_Electronigativity_ev 9.1615

PM7_Back_Donation_Energy_ev -1.222875

PM7_Electrophilicity_ev 8.579483006235305

OPENEYE_Name [(1~{S},3~{R})-3-hydroxy-1-[(1~{R})-1-hydroxy-2-oxo-ethyl]butyl]-dimethyl-ammonium

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

Canonical_SMILES O=C[C@@H]([C@@H]([NH+](C)C)C[C@H](O)C)O

InChI 1/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/p+1/fC8H18NO3/h9H/q+1

InChI_3D 1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/p+1/t6-,7+,8+/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,8,7,6,9,10,12,11/E:(2,3)/F:m/E:m/rA:30cCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s5;s3s4s7;d1;s6;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;s9;/rC:;-2.5,-4.3301,0;-1.366,-.366,0;-2.7321,-.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.866,-1.2321,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.799,-.116,0;-1.116,.067,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-.567,-1.9821,0;-1.567,-3.7141,0;.799,-1.116,0;-3.299,-3.2141,0;-2.116,-1.6651,0;

Duplicates ChEBI32540_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p7.sdf

Formula	C₈H₁₈NO₃
MW	176.24
InChIKey	VTJCSBJRQLZNHE-ZJJOYYRINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-2.1698
PSA	61.97
MR	47.2473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.54824
PM7_Total_Energy_ev	-2290.84535
PM7_Electronic_Energy_ev	-13514.50743
PM7_Dipole_Debye	4.99252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.053
PM7_LUMO_Energy_ev	-4.27
PM7_COSMO_Area_square_ang	214.05
PM7_COSMO_Volue_cubic_ang	236.2
PM7_Electron_Affinity_ev	4.27
PM7_Ionization_Energy_ev	14.053
PM7_Energy_Gap_ev	9.783
PM7_Global_Hardness_ev	4.8915
PM7_Global_Softness_ev	0.2044362669937647
PM7_Chemical_Potential_ev	-9.1615
PM7_Electronigativity_ev	9.1615
PM7_Back_Donation_Energy_ev	-1.222875
PM7_Electrophilicity_ev	8.579483006235305
OPENEYE_Name	[(1~{S},3~{R})-3-hydroxy-1-[(1~{R})-1-hydroxy-2-oxo-ethyl]butyl]-dimethyl-ammonium
SMILES	C(=O)C(C(CC(C)O)[NH+](C)C)O
Canonical_SMILES	O=C[C@@H]([C@@H]([NH+](C)C)C[C@H](O)C)O
InChI	1/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/p+1/fC8H18NO3/h9H/q+1
InChI_3D	1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/p+1/t6-,7+,8+/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,8,7,6,9,10,12,11/E:(2,3)/F:m/E:m/rA:30cCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s5;s3s4s7;d1;s6;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;s9;/rC:;-2.5,-4.3301,0;-1.366,-.366,0;-2.7321,-.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.866,-1.2321,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.799,-.116,0;-1.116,.067,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-.567,-1.9821,0;-1.567,-3.7141,0;.799,-1.116,0;-3.299,-3.2141,0;-2.116,-1.6651,0;
Duplicates	ChEBI32540_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p7.sdf