CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02340 (2606)

Formula C₅H₉NO₄

MW 147.13

InChIKey JJIHLJJYMXLCOY-LVDZCPQANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -1.0411

PSA 86.63

MR 32.0843

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.60926

PM7_Total_Energy_ev -2103.83507

PM7_Electronic_Energy_ev -9623.58478

PM7_Dipole_Debye 1.32393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev 0.37

PM7_COSMO_Area_square_ang 174.09

PM7_COSMO_Volue_cubic_ang 170.89

PM7_Electron_Affinity_ev -0.37

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 10.48

PM7_Global_Hardness_ev 5.24

PM7_Global_Softness_ev 0.19083969465648856

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.31

PM7_Electrophilicity_ev 2.2630629770992368

OPENEYE_Name (2~{S})-2-acetamido-3-hydroxy-propanoic acid

SMILES C(=O)(C)NC(C(=O)O)CO

Canonical_SMILES OC[C@@H](C(=O)O)NC(=O)C

InChI 1/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/f/h6,9H

InChI_3D 1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,10,7,8,9/E:(9,10)/F:3,4,1,5,2,6,10,7,9,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;s1;;s2s4;s1s5;d1;d2;s2;s4;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;

Duplicates DB02340

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02340.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02340.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02340.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	JJIHLJJYMXLCOY-LVDZCPQANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-1.0411
PSA	86.63
MR	32.0843
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.60926
PM7_Total_Energy_ev	-2103.83507
PM7_Electronic_Energy_ev	-9623.58478
PM7_Dipole_Debye	1.32393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	0.37
PM7_COSMO_Area_square_ang	174.09
PM7_COSMO_Volue_cubic_ang	170.89
PM7_Electron_Affinity_ev	-0.37
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	10.48
PM7_Global_Hardness_ev	5.24
PM7_Global_Softness_ev	0.19083969465648856
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.31
PM7_Electrophilicity_ev	2.2630629770992368
OPENEYE_Name	(2~{S})-2-acetamido-3-hydroxy-propanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CO
Canonical_SMILES	OC[C@@H](C(=O)O)NC(=O)C
InChI	1/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/f/h6,9H
InChI_3D	1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,10,7,8,9/E:(9,10)/F:3,4,1,5,2,6,10,7,9,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;s1;;s2s4;s1s5;d1;d2;s2;s4;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;
Duplicates	DB02340
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02340.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02340.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02340.sdf