CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03387 (3673)

Formula C₅H₉NO₄

MW 147.13

InChIKey QVIOSGUKMDGWNN-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP -0.3028

PSA 77.84

MR 31.7463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.16969

PM7_Total_Energy_ev -2102.13354

PM7_Electronic_Energy_ev -9709.58554

PM7_Dipole_Debye 2.82449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 174.26

PM7_COSMO_Volue_cubic_ang 173.03

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 9.768

PM7_Global_Hardness_ev 4.884

PM7_Global_Softness_ev 0.20475020475020475

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.221

PM7_Electrophilicity_ev 2.6899954954954954

OPENEYE_Name 2-[hydroxy(isopropyl)amino]-2-oxo-acetic acid

SMILES C(=O)(C(=O)O)N(C(C)C)O

Canonical_SMILES CC(N(C(=O)C(=O)O)O)C

InChI 1/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9,10/E:(1,2)(8,9)/F:3,4,5,1,2,6,7,9,8,10/E:(1,2)/rA:19nCCCCCNOOOOHHHHHHHHH/rB:s1;;;s3s4;s1s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s9;s10;/rC:;-.5,-.866,0;-.866,2.2321,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;.25,2.1651,0;-.25,-2.1651,0;-1.75,.433,0;

Duplicates DB03387

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03387.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03387.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03387.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	QVIOSGUKMDGWNN-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	-0.3028
PSA	77.84
MR	31.7463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.16969
PM7_Total_Energy_ev	-2102.13354
PM7_Electronic_Energy_ev	-9709.58554
PM7_Dipole_Debye	2.82449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	174.26
PM7_COSMO_Volue_cubic_ang	173.03
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	9.768
PM7_Global_Hardness_ev	4.884
PM7_Global_Softness_ev	0.20475020475020475
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.221
PM7_Electrophilicity_ev	2.6899954954954954
OPENEYE_Name	2-[hydroxy(isopropyl)amino]-2-oxo-acetic acid
SMILES	C(=O)(C(=O)O)N(C(C)C)O
Canonical_SMILES	CC(N(C(=O)C(=O)O)O)C
InChI	1/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9,10/E:(1,2)(8,9)/F:3,4,5,1,2,6,7,9,8,10/E:(1,2)/rA:19nCCCCCNOOOOHHHHHHHHH/rB:s1;;;s3s4;s1s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s9;s10;/rC:;-.5,-.866,0;-.866,2.2321,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;.25,2.1651,0;-.25,-2.1651,0;-1.75,.433,0;
Duplicates	DB03387
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03387.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03387.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03387.sdf