CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03390 (3675)

Formula C₇H₁₃NO₅

MW 191.18

InChIKey LNEZKQHJUNIZIS-MLRYSLRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP -1.2901

PSA 106.86

MR 42.8601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.76784

PM7_Total_Energy_ev -2698.83913

PM7_Electronic_Energy_ev -14702.97512

PM7_Dipole_Debye 4.68055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 210.58

PM7_COSMO_Volue_cubic_ang 225.37

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 10.308

PM7_Global_Hardness_ev 5.154

PM7_Global_Softness_ev 0.19402405898331393

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.2885

PM7_Electrophilicity_ev 2.4613279976717113

OPENEYE_Name (2~{R},3~{R})-2,3-dihydroxy-4-oxo-4-(propylamino)butanoic acid

SMILES C(=O)(C(C(C(=O)O)O)O)NCCC

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

InChI 1/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/f/h8,12H

InChI_3D 1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,12,13,9,10,11/E:(12,13)/F:3,4,5,6,7,1,2,8,12,13,9,11,10/rA:26cCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;s3;s4;s1;s2s6;s1s5;d1;d2;s2;s6;s7;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s12;s13;/rC:;-1.5,-2.5981,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;-.567,-1.9821,0;-1,.866,0;-1.25,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates DB03390

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03390.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03390.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03390.sdf

Formula	C₇H₁₃NO₅
MW	191.18
InChIKey	LNEZKQHJUNIZIS-MLRYSLRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	-1.2901
PSA	106.86
MR	42.8601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.76784
PM7_Total_Energy_ev	-2698.83913
PM7_Electronic_Energy_ev	-14702.97512
PM7_Dipole_Debye	4.68055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	210.58
PM7_COSMO_Volue_cubic_ang	225.37
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	10.308
PM7_Global_Hardness_ev	5.154
PM7_Global_Softness_ev	0.19402405898331393
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.2885
PM7_Electrophilicity_ev	2.4613279976717113
OPENEYE_Name	(2~{R},3~{R})-2,3-dihydroxy-4-oxo-4-(propylamino)butanoic acid
SMILES	C(=O)(C(C(C(=O)O)O)O)NCCC
Canonical_SMILES	CCCNC(=O)[C@@H]([C@H](C(=O)O)O)O
InChI	1/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/f/h8,12H
InChI_3D	1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,12,13,9,10,11/E:(12,13)/F:3,4,5,6,7,1,2,8,12,13,9,11,10/rA:26cCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;s3;s4;s1;s2s6;s1s5;d1;d2;s2;s6;s7;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s12;s13;/rC:;-1.5,-2.5981,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;-.567,-1.9821,0;-1,.866,0;-1.25,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	DB03390
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03390.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03390.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03390.sdf