CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03215_p0 (3488)

Formula C₇H₁₁NO₄

MW 173.17

InChIKey LIZWYFXJOOUDNV-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.02

logP -0.0049

PSA 86.63

MR 43.9093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.27258

PM7_Total_Energy_ev -2376.44376

PM7_Electronic_Energy_ev -12128.90174

PM7_Dipole_Debye 3.61311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.95

PM7_LUMO_Energy_ev 0.585

PM7_COSMO_Area_square_ang 195.48

PM7_COSMO_Volue_cubic_ang 200.6

PM7_Electron_Affinity_ev -0.585

PM7_Ionization_Energy_ev 9.95

PM7_Energy_Gap_ev 10.535

PM7_Global_Hardness_ev 5.2675

PM7_Global_Softness_ev 0.18984337921214997

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.316875

PM7_Electrophilicity_ev 2.081234575225439

OPENEYE_Name (2~{S},5~{S})-5-(carboxymethyl)pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCC(N1)CC(=O)O)O

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

InChI 1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1

AuxInfo 1/1/N:4,3,7,6,5,2,1,8,10,12,9,11/E:(9,10)(11,12)/F:4,3,7,6,5,2,1,8,12,10,11,9/rA:23cCCCCCCCNOOOOHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s11;s12;/rC:-.8077,1.8171,0;2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;-.309,2.6838,0;3.6908,3.3308,0;-1.8077,1.8157,0;2.1918,4.1985,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.5,2.0426,0;-2.0583,2.2483,0;2.4422,4.6312,0;

Duplicates DB03215_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p0.sdf

Formula	C₇H₁₁NO₄
MW	173.17
InChIKey	LIZWYFXJOOUDNV-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.02
logP	-0.0049
PSA	86.63
MR	43.9093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.27258
PM7_Total_Energy_ev	-2376.44376
PM7_Electronic_Energy_ev	-12128.90174
PM7_Dipole_Debye	3.61311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.95
PM7_LUMO_Energy_ev	0.585
PM7_COSMO_Area_square_ang	195.48
PM7_COSMO_Volue_cubic_ang	200.6
PM7_Electron_Affinity_ev	-0.585
PM7_Ionization_Energy_ev	9.95
PM7_Energy_Gap_ev	10.535
PM7_Global_Hardness_ev	5.2675
PM7_Global_Softness_ev	0.18984337921214997
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.316875
PM7_Electrophilicity_ev	2.081234575225439
OPENEYE_Name	(2~{S},5~{S})-5-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCC(N1)CC(=O)O)O
Canonical_SMILES	OC(=O)C[C@@H]1CC[C@H](N1)C(=O)O
InChI	1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
AuxInfo	1/1/N:4,3,7,6,5,2,1,8,10,12,9,11/E:(9,10)(11,12)/F:4,3,7,6,5,2,1,8,12,10,11,9/rA:23cCCCCCCCNOOOOHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s11;s12;/rC:-.8077,1.8171,0;2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;-.309,2.6838,0;3.6908,3.3308,0;-1.8077,1.8157,0;2.1918,4.1985,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.5,2.0426,0;-2.0583,2.2483,0;2.4422,4.6312,0;
Duplicates	DB03215_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03215_p0.sdf