CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01837_p0 (2075)

Formula C₅H₉NO₄

MW 147.13

InChIKey VZXPDPZARILFQX-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 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.2

logP -0.3383

PSA 89.62

MR 31.9132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.62048

PM7_Total_Energy_ev -2103.6303

PM7_Electronic_Energy_ev -9520.14655

PM7_Dipole_Debye 2.98659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.618

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 176.99

PM7_COSMO_Volue_cubic_ang 172.44

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 10.618

PM7_Energy_Gap_ev 10.855

PM7_Global_Hardness_ev 5.4275

PM7_Global_Softness_ev 0.18424689083371718

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.356875

PM7_Electrophilicity_ev 2.4819244818056196

OPENEYE_Name (2~{S})-3-acetoxy-2-amino-propanoic acid

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

Canonical_SMILES CC(=O)OC[C@@H](C(=O)O)N

InChI 1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9,10/E:(8,9)/F:3,4,1,5,2,6,7,9,8,10/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;s1;;s2s4;s5;d1;d2;s2;s1s4;s3;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-.366,3.0981,0;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;1,3.4641,0;1,0,0;-.366,4.0981,0;-1.2321,2.5981,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.75,3.8971,0;1.5,3.4641,0;-1.6651,2.8481,0;

Duplicates DB01837_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	VZXPDPZARILFQX-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	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.2
logP	-0.3383
PSA	89.62
MR	31.9132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.62048
PM7_Total_Energy_ev	-2103.6303
PM7_Electronic_Energy_ev	-9520.14655
PM7_Dipole_Debye	2.98659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.618
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	176.99
PM7_COSMO_Volue_cubic_ang	172.44
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	10.618
PM7_Energy_Gap_ev	10.855
PM7_Global_Hardness_ev	5.4275
PM7_Global_Softness_ev	0.18424689083371718
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.356875
PM7_Electrophilicity_ev	2.4819244818056196
OPENEYE_Name	(2~{S})-3-acetoxy-2-amino-propanoic acid
SMILES	C(=O)(C)OCC(C(=O)O)N
Canonical_SMILES	CC(=O)OC[C@@H](C(=O)O)N
InChI	1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9,10/E:(8,9)/F:3,4,1,5,2,6,7,9,8,10/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;s1;;s2s4;s5;d1;d2;s2;s1s4;s3;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;-.366,3.0981,0;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;1,3.4641,0;1,0,0;-.366,4.0981,0;-1.2321,2.5981,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.75,3.8971,0;1.5,3.4641,0;-1.6651,2.8481,0;
Duplicates	DB01837_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p0.sdf