CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02070_p0 (2326)

Formula C₁₀H₁₂N₂O₃

MW 208.22

InChIKey YGPSJZOEDVAXAB-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP 1.535

PSA 106.41

MR 55.1341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.52984

PM7_Total_Energy_ev -2648.87872

PM7_Electronic_Energy_ev -15381.27584

PM7_Dipole_Debye 2.82911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 228.64

PM7_COSMO_Volue_cubic_ang 245.56

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.652301658941205

OPENEYE_Name (2~{S})-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid

SMILES c1ccc(c(c1)C(=O)CC(C(=O)O)N)N

Canonical_SMILES OC(=O)[C@H](CC(=O)c1ccccc1N)N

InChI 1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,7,8,11,12,13,14,15/E:(14,15)/F:1,2,3,4,9,5,6,10,7,8,11,12,13,15,14/rA:27cCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s7;s8s9;s6;s10;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s11;s11;s12;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;0,3.0104,0;2.9615,.1305,0;1.7379,3.0001,0;4.3257,-.5075,0;5.1961,.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8508,1.9299,0;2.3483,1.0653,0;3.7154,1.4273,0;-.433,3.2604,0;.433,3.2604,0;3.2103,-.3033,0;2.4615,.132,0;5.6284,.7387,0;

Duplicates DB02070_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02070_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02070_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02070_p0.sdf

Formula	C₁₀H₁₂N₂O₃
MW	208.22
InChIKey	YGPSJZOEDVAXAB-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	1.535
PSA	106.41
MR	55.1341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.52984
PM7_Total_Energy_ev	-2648.87872
PM7_Electronic_Energy_ev	-15381.27584
PM7_Dipole_Debye	2.82911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	228.64
PM7_COSMO_Volue_cubic_ang	245.56
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.652301658941205
OPENEYE_Name	(2~{S})-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)C(=O)CC(C(=O)O)N)N
Canonical_SMILES	OC(=O)[C@H](CC(=O)c1ccccc1N)N
InChI	1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,7,8,11,12,13,14,15/E:(14,15)/F:1,2,3,4,9,5,6,10,7,8,11,12,13,15,14/rA:27cCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s7;s8s9;s6;s10;d7;d8;s8;s1;s2;s3;s4;s9;s9;s10;s11;s11;s12;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;0,3.0104,0;2.9615,.1305,0;1.7379,3.0001,0;4.3257,-.5075,0;5.1961,.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8508,1.9299,0;2.3483,1.0653,0;3.7154,1.4273,0;-.433,3.2604,0;.433,3.2604,0;3.2103,-.3033,0;2.4615,.132,0;5.6284,.7387,0;
Duplicates	DB02070_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02070_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02070_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02070_p0.sdf