CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32569_p7 (10339)

Formula C₈H₁₈NO₄

MW 192.23

InChIKey IJUPCLYLISRDRA-XNAYOHODNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -3.199

PSA 82.2

MR 48.4091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.9224

PM7_Total_Energy_ev -2585.96145

PM7_Electronic_Energy_ev -16017.67224

PM7_Dipole_Debye 8.82386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.056

PM7_LUMO_Energy_ev -4.402

PM7_COSMO_Area_square_ang 214.02

PM7_COSMO_Volue_cubic_ang 242.35

PM7_Electron_Affinity_ev 4.402

PM7_Ionization_Energy_ev 14.056

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -9.229

PM7_Electronigativity_ev 9.229

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 8.822709861197431

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

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

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

InChI 1/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/p+1/fC8H18NO4/h9H/q+1

InChI_3D 1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/p+1/t5-,6+,7-,8-/m1/s1

AuxInfo 1/1/N:2,3,4,1,7,5,6,8,9,10,12,11,13/E:(2,3)/F:m/E:m/rA:31cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s6s7;s3s4s6;d1;s5;s7;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s8;s11;s12;s13;s9;/rC:;-3.9641,1.134,0;-1,-1.7321,0;-2.366,-2.0981,0;-.5,-.866,0;-1.366,-.366,0;-3.0981,.634,0;-2.2321,.134,0;-1.866,-1.2321,0;1,0,0;.366,-1.366,0;-3.5981,-.2321,0;-1.7321,1,0;-.25,.433,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;-.75,-1.299,0;-1.25,-2.1651,0;-.567,-1.9821,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-2.616,-2.5311,0;-.75,-1.299,0;-1.116,.067,0;-2.8481,1.067,0;-2.4821,-.299,0;.799,-1.116,0;-4.0981,-.2321,0;-1.2321,1,0;-2.299,-.9821,0;

Duplicates ChEBI32569_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p7.sdf

Formula	C₈H₁₈NO₄
MW	192.23
InChIKey	IJUPCLYLISRDRA-XNAYOHODNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-3.199
PSA	82.2
MR	48.4091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.9224
PM7_Total_Energy_ev	-2585.96145
PM7_Electronic_Energy_ev	-16017.67224
PM7_Dipole_Debye	8.82386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.056
PM7_LUMO_Energy_ev	-4.402
PM7_COSMO_Area_square_ang	214.02
PM7_COSMO_Volue_cubic_ang	242.35
PM7_Electron_Affinity_ev	4.402
PM7_Ionization_Energy_ev	14.056
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-9.229
PM7_Electronigativity_ev	9.229
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	8.822709861197431
OPENEYE_Name	[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-[(1~{R})-1-hydroxy-2-oxo-ethyl]butyl]-dimethyl-ammonium
SMILES	C(=O)C(C(C(C(C)O)O)[NH+](C)C)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@H](O)C)O)[NH+](C)C)O
InChI	1/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/p+1/fC8H18NO4/h9H/q+1
InChI_3D	1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/p+1/t5-,6+,7-,8-/m1/s1
AuxInfo	1/1/N:2,3,4,1,7,5,6,8,9,10,12,11,13/E:(2,3)/F:m/E:m/rA:31cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s6s7;s3s4s6;d1;s5;s7;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s8;s11;s12;s13;s9;/rC:;-3.9641,1.134,0;-1,-1.7321,0;-2.366,-2.0981,0;-.5,-.866,0;-1.366,-.366,0;-3.0981,.634,0;-2.2321,.134,0;-1.866,-1.2321,0;1,0,0;.366,-1.366,0;-3.5981,-.2321,0;-1.7321,1,0;-.25,.433,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;-.75,-1.299,0;-1.25,-2.1651,0;-.567,-1.9821,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-2.616,-2.5311,0;-.75,-1.299,0;-1.116,.067,0;-2.8481,1.067,0;-2.4821,-.299,0;.799,-1.116,0;-4.0981,-.2321,0;-1.2321,1,0;-2.299,-.9821,0;
Duplicates	ChEBI32569_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p7.sdf