CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31747_p7 (9741)

Formula C₆H₁₄NO₅

MW 180.18

InChIKey FOEXHEVNPRRHDY-VZMSYJBLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP -4.1292

PSA 125.63

MR 39.7683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.87906

PM7_Total_Energy_ev -2582.04087

PM7_Electronic_Energy_ev -13882.8104

PM7_Dipole_Debye 2.17754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.256

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 198.8

PM7_COSMO_Volue_cubic_ang 208.8

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 14.256

PM7_Energy_Gap_ev 10.444

PM7_Global_Hardness_ev 5.222

PM7_Global_Softness_ev 0.19149751053236308

PM7_Chemical_Potential_ev -9.034

PM7_Electronigativity_ev 9.034

PM7_Back_Donation_Energy_ev -1.3055

PM7_Electrophilicity_ev 7.814358100344696

OPENEYE_Name [(1~{S},2~{S},3~{R})-2,3,4-trihydroxy-1-[(1~{R})-1-hydroxy-2-oxo-ethyl]butyl]ammonium

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

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

InChI 1/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/p+1/fC6H14NO5/h7H/q+1

InChI_3D 1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/p+1/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,11,12/F:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s2;s3;s5;s6;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.134,-2.2321,0;1,0,0;-3,-5.1962,0;-1.366,-.366,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-.384,-2.6651,0;.116,-1.799,0;-3.5,-5.1962,0;-1.366,.134,0;-1.134,-4.4641,0;-2.366,-1.5981,0;.299,-2.4821,0;

Duplicates ChEBI31747_p7;ChEBI72731

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p7.sdf

Formula	C₆H₁₄NO₅
MW	180.18
InChIKey	FOEXHEVNPRRHDY-VZMSYJBLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	-4.1292
PSA	125.63
MR	39.7683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.87906
PM7_Total_Energy_ev	-2582.04087
PM7_Electronic_Energy_ev	-13882.8104
PM7_Dipole_Debye	2.17754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.256
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	198.8
PM7_COSMO_Volue_cubic_ang	208.8
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	14.256
PM7_Energy_Gap_ev	10.444
PM7_Global_Hardness_ev	5.222
PM7_Global_Softness_ev	0.19149751053236308
PM7_Chemical_Potential_ev	-9.034
PM7_Electronigativity_ev	9.034
PM7_Back_Donation_Energy_ev	-1.3055
PM7_Electrophilicity_ev	7.814358100344696
OPENEYE_Name	[(1~{S},2~{S},3~{R})-2,3,4-trihydroxy-1-[(1~{R})-1-hydroxy-2-oxo-ethyl]butyl]ammonium
SMILES	C(=O)C(C(C(C(CO)O)O)[NH3+])O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)[NH3+])O)O
InChI	1/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/p+1/fC6H14NO5/h7H/q+1
InChI_3D	1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/p+1/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,11,12/F:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s2;s3;s5;s6;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.134,-2.2321,0;1,0,0;-3,-5.1962,0;-1.366,-.366,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-.384,-2.6651,0;.116,-1.799,0;-3.5,-5.1962,0;-1.366,.134,0;-1.134,-4.4641,0;-2.366,-1.5981,0;.299,-2.4821,0;
Duplicates	ChEBI31747_p7;ChEBI72731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p7.sdf