CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32570_p7 (10341)

Formula C₆H₁₄NO₄

MW 164.18

InChIKey DTSSDPFTHGBSDX-YGEPOTBNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.44

logP -3.1016

PSA 105.4

MR 38.6065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.10031

PM7_Total_Energy_ev -2286.76093

PM7_Electronic_Energy_ev -12282.7285

PM7_Dipole_Debye 6.68584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.096

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 184.99

PM7_COSMO_Volue_cubic_ang 196.22

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 14.096

PM7_Energy_Gap_ev 10.17

PM7_Global_Hardness_ev 5.085

PM7_Global_Softness_ev 0.19665683382497542

PM7_Chemical_Potential_ev -9.011

PM7_Electronigativity_ev 9.011

PM7_Back_Donation_Energy_ev -1.27125

PM7_Electrophilicity_ev 7.984082694198624

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

SMILES C(=O)C(C(C(C(C)O)O)[NH3+])O

Canonical_SMILES O=C[C@H]([C@H]([C@@H]([C@H](O)C)O)[NH3+])O

InChI 1/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/fC6H14NO4/h7H/q+1

InChI_3D 1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:2,1,5,3,4,6,7,8,10,9,11/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s3;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-2.116,-1.6651,0;-1.616,-.799,0;.799,-1.116,0;-3.299,-3.2141,0;-.201,-2.8481,0;-2.299,-.9821,0;

Duplicates ChEBI32570_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p7.sdf

Formula	C₆H₁₄NO₄
MW	164.18
InChIKey	DTSSDPFTHGBSDX-YGEPOTBNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.44
logP	-3.1016
PSA	105.4
MR	38.6065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.10031
PM7_Total_Energy_ev	-2286.76093
PM7_Electronic_Energy_ev	-12282.7285
PM7_Dipole_Debye	6.68584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.096
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	184.99
PM7_COSMO_Volue_cubic_ang	196.22
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	14.096
PM7_Energy_Gap_ev	10.17
PM7_Global_Hardness_ev	5.085
PM7_Global_Softness_ev	0.19665683382497542
PM7_Chemical_Potential_ev	-9.011
PM7_Electronigativity_ev	9.011
PM7_Back_Donation_Energy_ev	-1.27125
PM7_Electrophilicity_ev	7.984082694198624
OPENEYE_Name	[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-[(1~{S})-1-hydroxy-2-oxo-ethyl]butyl]ammonium
SMILES	C(=O)C(C(C(C(C)O)O)[NH3+])O
Canonical_SMILES	O=C[C@H]([C@H]([C@@H]([C@H](O)C)O)[NH3+])O
InChI	1/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/fC6H14NO4/h7H/q+1
InChI_3D	1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:2,1,5,3,4,6,7,8,10,9,11/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s3;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-2.116,-1.6651,0;-1.616,-.799,0;.799,-1.116,0;-3.299,-3.2141,0;-.201,-2.8481,0;-2.299,-.9821,0;
Duplicates	ChEBI32570_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p7.sdf