CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01055_p0 (1229)

Formula C₈H₁₀N₂O₄

MW 198.18

InChIKey WZNJWVWKTVETCG-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.17

logP -0.3339

PSA 105.55

MR 48.0802

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.15051

PM7_Total_Energy_ev -2670.72312

PM7_Electronic_Energy_ev -14302.82927

PM7_Dipole_Debye 7.04982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 211.48

PM7_COSMO_Volue_cubic_ang 220.9

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.3705206063477027

OPENEYE_Name (2~{S})-2-amino-3-(3-hydroxy-4-oxo-1-pyridyl)propanoic acid

SMILES c1cn(cc(c1=O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N

InChI 1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/f/h13H

InChI_3D 1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:1,2,7,3,8,5,4,6,10,9,11,13,12,14/E:(13,14)/F:1,2,7,3,8,5,4,6,10,9,11,13,14,12/rA:24cCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;;d3;s1s4;;;s6s7;s2s3s7;s8;d5;d6;s4;s6;s1;s2;s3;s7;s7;s8;s10;s10;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;-1,4.0104,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;0,-1,0;-1.5,4.8764,0;1.7328,-.0038,0;-1.5,3.1444,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;2.1662,.2456,0;-2,3.1444,0;

Duplicates DB01055_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p0.sdf

Formula	C₈H₁₀N₂O₄
MW	198.18
InChIKey	WZNJWVWKTVETCG-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.17
logP	-0.3339
PSA	105.55
MR	48.0802
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.15051
PM7_Total_Energy_ev	-2670.72312
PM7_Electronic_Energy_ev	-14302.82927
PM7_Dipole_Debye	7.04982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	211.48
PM7_COSMO_Volue_cubic_ang	220.9
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.3705206063477027
OPENEYE_Name	(2~{S})-2-amino-3-(3-hydroxy-4-oxo-1-pyridyl)propanoic acid
SMILES	c1cn(cc(c1=O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N
InChI	1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/f/h13H
InChI_3D	1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:1,2,7,3,8,5,4,6,10,9,11,13,12,14/E:(13,14)/F:1,2,7,3,8,5,4,6,10,9,11,13,14,12/rA:24cCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;;d3;s1s4;;;s6s7;s2s3s7;s8;d5;d6;s4;s6;s1;s2;s3;s7;s7;s8;s10;s10;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;-1,4.0104,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;0,-1,0;-1.5,4.8764,0;1.7328,-.0038,0;-1.5,3.1444,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;2.1662,.2456,0;-2,3.1444,0;
Duplicates	DB01055_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p0.sdf