CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03734 (4019)

Formula C₅H₈NO₇

MW 194.12

InChIKey DMGBHBFPSRKPBV-DJIDYXFQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -2.95

PSA 147.32

MR 35.1374

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.86045

PM7_Total_Energy_ev -2976.63275

PM7_Electronic_Energy_ev -14904.78403

PM7_Dipole_Debye 10.31411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.424

PM7_LUMO_Energy_ev 2.991

PM7_COSMO_Area_square_ang 189.74

PM7_COSMO_Volue_cubic_ang 196.77

PM7_Electron_Affinity_ev -2.991

PM7_Ionization_Energy_ev 5.424

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -1.2165

PM7_Electronigativity_ev 1.2165

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 0.17586122994652406

OPENEYE_Name (2~{R},3~{S},4~{S})-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxo-pentanoate

SMILES C(=O)(C(C(C(C(=O)[O-])O)O)O)NO

Canonical_SMILES ONC(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O

InChI 1/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/fC5H8NO7/h6H/q-1

InChI_3D 1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/t1-,2-,3+/m0/s1

AuxInfo 1/1/N:5,3,4,1,2,6,12,10,11,8,7,9,13/E:(11,12)/F:m/E:m/rA:21cCCCCCNO-OOOOOOHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s4;s5;s6;s3;s4;s5;s6;s10;s11;s12;s13;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-3,-3.4641,0;1,0,0;-1.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;0,1.7321,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1,.866,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;-.25,2.1651,0;

Duplicates DB03734

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03734.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03734.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03734.sdf

Formula	C₅H₈NO₇
MW	194.12
InChIKey	DMGBHBFPSRKPBV-DJIDYXFQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-2.95
PSA	147.32
MR	35.1374
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.86045
PM7_Total_Energy_ev	-2976.63275
PM7_Electronic_Energy_ev	-14904.78403
PM7_Dipole_Debye	10.31411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.424
PM7_LUMO_Energy_ev	2.991
PM7_COSMO_Area_square_ang	189.74
PM7_COSMO_Volue_cubic_ang	196.77
PM7_Electron_Affinity_ev	-2.991
PM7_Ionization_Energy_ev	5.424
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-1.2165
PM7_Electronigativity_ev	1.2165
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	0.17586122994652406
OPENEYE_Name	(2~{R},3~{S},4~{S})-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxo-pentanoate
SMILES	C(=O)(C(C(C(C(=O)[O-])O)O)O)NO
Canonical_SMILES	ONC(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O
InChI	1/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/fC5H8NO7/h6H/q-1
InChI_3D	1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/t1-,2-,3+/m0/s1
AuxInfo	1/1/N:5,3,4,1,2,6,12,10,11,8,7,9,13/E:(11,12)/F:m/E:m/rA:21cCCCCCNO-OOOOOOHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s4;s5;s6;s3;s4;s5;s6;s10;s11;s12;s13;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-3,-3.4641,0;1,0,0;-1.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;0,1.7321,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1,.866,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;-.25,2.1651,0;
Duplicates	DB03734
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03734.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03734.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03734.sdf