CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13363 (11107)

Formula C₇H₁₁NO₄

MW 173.17

InChIKey BAPRUDZDYCKSOQ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP -1.0094

PSA 77.84

MR 43.5936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.59605

PM7_Total_Energy_ev -2376.43718

PM7_Electronic_Energy_ev -12559.23531

PM7_Dipole_Debye 4.06037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.535

PM7_COSMO_Area_square_ang 191.77

PM7_COSMO_Volue_cubic_ang 201

PM7_Electron_Affinity_ev -0.535

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 10.24

PM7_Global_Hardness_ev 5.12

PM7_Global_Softness_ev 0.1953125

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.28

PM7_Electrophilicity_ev 2.05295166015625

OPENEYE_Name (2~{S},4~{R})-1-acetyl-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CC(CN1C(=O)C)O)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O

InChI 1/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1

AuxInfo 1/1/N:7,3,4,2,6,5,1,8,10,12,9,11/E:(11,12)/F:7,3,4,2,6,5,1,8,10,12,11,9/rA:23cCCCCCCCNOOOOHHHHHHHHHHH/rB:;;;s1s3;s3s4;s2;s2s4s5;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s11;s12;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;1.3645,3.0439,0;.5008,1.5426,0;-2.7143,.8292,0;-.3675,3.0413,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates DB13363

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13363.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13363.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13363.sdf

Formula	C₇H₁₁NO₄
MW	173.17
InChIKey	BAPRUDZDYCKSOQ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	-1.0094
PSA	77.84
MR	43.5936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.59605
PM7_Total_Energy_ev	-2376.43718
PM7_Electronic_Energy_ev	-12559.23531
PM7_Dipole_Debye	4.06037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.535
PM7_COSMO_Area_square_ang	191.77
PM7_COSMO_Volue_cubic_ang	201
PM7_Electron_Affinity_ev	-0.535
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	10.24
PM7_Global_Hardness_ev	5.12
PM7_Global_Softness_ev	0.1953125
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.28
PM7_Electrophilicity_ev	2.05295166015625
OPENEYE_Name	(2~{S},4~{R})-1-acetyl-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)C)O)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O
InChI	1/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1
AuxInfo	1/1/N:7,3,4,2,6,5,1,8,10,12,9,11/E:(11,12)/F:7,3,4,2,6,5,1,8,10,12,11,9/rA:23cCCCCCCCNOOOOHHHHHHHHHHH/rB:;;;s1s3;s3s4;s2;s2s4s5;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s11;s12;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;1.3645,3.0439,0;.5008,1.5426,0;-2.7143,.8292,0;-.3675,3.0413,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	DB13363
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13363.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13363.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13363.sdf