CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01855_p0 (2092)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey PGYJBAGGGAUHGV-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP 0.0449

PSA 72.8

MR 45.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.24581

PM7_Total_Energy_ev -2306.41088

PM7_Electronic_Energy_ev -12850.61583

PM7_Dipole_Debye 2.10557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev 0.494

PM7_COSMO_Area_square_ang 203.16

PM7_COSMO_Volue_cubic_ang 214.06

PM7_Electron_Affinity_ev -0.494

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 10.266

PM7_Global_Hardness_ev 5.133

PM7_Global_Softness_ev 0.1948178453146308

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.28325

PM7_Electrophilicity_ev 2.0962712838496005

OPENEYE_Name (2~{R},3~{R},5~{R})-5-[hydroxy(methyl)amino]-3-methyl-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1C(CC(N1)N(C)O)C)O

Canonical_SMILES CN([C@@H]1C[C@H]([C@@H](N1)C(=O)O)C)O

InChI 1/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m1/s1

AuxInfo 1/1/N:6,7,2,4,5,3,1,8,9,10,11,12/E:(10,11)/F:6,7,2,4,5,3,1,8,9,11,10,12/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;;s3s5;s5s7;d1;s1;s9;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;/rC:1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;-2.029,1.1339,0;.5008,1.5426,0;-1.2203,.5456,0;2.8142,1.8162,0;1.3151,2.6838,0;-1.3254,-.4488,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-1.7348,1.5382,0;-2.3231,.7296,0;-2.4333,1.428,0;.5,2.0426,0;1.5656,3.1166,0;-1.7823,-.6519,0;

Duplicates DB01855_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p0.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	PGYJBAGGGAUHGV-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	0.0449
PSA	72.8
MR	45.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.24581
PM7_Total_Energy_ev	-2306.41088
PM7_Electronic_Energy_ev	-12850.61583
PM7_Dipole_Debye	2.10557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	0.494
PM7_COSMO_Area_square_ang	203.16
PM7_COSMO_Volue_cubic_ang	214.06
PM7_Electron_Affinity_ev	-0.494
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	10.266
PM7_Global_Hardness_ev	5.133
PM7_Global_Softness_ev	0.1948178453146308
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.28325
PM7_Electrophilicity_ev	2.0962712838496005
OPENEYE_Name	(2~{R},3~{R},5~{R})-5-[hydroxy(methyl)amino]-3-methyl-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1C(CC(N1)N(C)O)C)O
Canonical_SMILES	CN([C@@H]1C[C@H]([C@@H](N1)C(=O)O)C)O
InChI	1/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m1/s1
AuxInfo	1/1/N:6,7,2,4,5,3,1,8,9,10,11,12/E:(10,11)/F:6,7,2,4,5,3,1,8,9,11,10,12/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;;s3s5;s5s7;d1;s1;s9;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;/rC:1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;-2.029,1.1339,0;.5008,1.5426,0;-1.2203,.5456,0;2.8142,1.8162,0;1.3151,2.6838,0;-1.3254,-.4488,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-1.7348,1.5382,0;-2.3231,.7296,0;-2.4333,1.428,0;.5,2.0426,0;1.5656,3.1166,0;-1.7823,-.6519,0;
Duplicates	DB01855_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p0.sdf