CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03582_p0 (3860)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey VWXQFHJBQHTHMK-NLRSHAIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP 0.2507

PSA 129.72

MR 54.6297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.21919

PM7_Total_Energy_ev -3171.80771

PM7_Electronic_Energy_ev -18460.73582

PM7_Dipole_Debye 1.53322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 267.16

PM7_COSMO_Volue_cubic_ang 277.8

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 9.954

PM7_Global_Hardness_ev 4.977

PM7_Global_Softness_ev 0.20092425155716295

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.24425

PM7_Electrophilicity_ev 2.2800578661844484

OPENEYE_Name (2~{S})-5-amino-2-(3-carboxypropanoylamino)pentanoic acid

SMILES C(=O)(CCC(=O)O)NC(C(=O)O)CCCN

Canonical_SMILES NCCC[C@@H](C(=O)O)NC(=O)CCC(=O)O

InChI 1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H

InChI_3D 1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:6,7,4,5,8,9,1,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:6,7,4,5,8,9,1,2,3,10,11,12,15,13,16,14/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s6;s3s7;s8;s1s9;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s15;s16;/rC:;-1.5,-2.5981,0;.5,2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.7321,2.7321,0;-.866,2.2321,0;-2.5981,3.2321,0;0,1.7321,0;-3.4641,3.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;1.5,2.5981,0;-1,-3.4641,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;-2.3481,3.6651,0;-2.8481,2.799,0;.433,1.4821,0;-3.4641,4.2321,0;-3.8971,3.4821,0;-1,.866,0;-1.25,-3.8971,0;.25,3.8971,0;

Duplicates DB03582_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p0.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	VWXQFHJBQHTHMK-NLRSHAIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	0.2507
PSA	129.72
MR	54.6297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.21919
PM7_Total_Energy_ev	-3171.80771
PM7_Electronic_Energy_ev	-18460.73582
PM7_Dipole_Debye	1.53322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	267.16
PM7_COSMO_Volue_cubic_ang	277.8
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	9.954
PM7_Global_Hardness_ev	4.977
PM7_Global_Softness_ev	0.20092425155716295
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.24425
PM7_Electrophilicity_ev	2.2800578661844484
OPENEYE_Name	(2~{S})-5-amino-2-(3-carboxypropanoylamino)pentanoic acid
SMILES	C(=O)(CCC(=O)O)NC(C(=O)O)CCCN
Canonical_SMILES	NCCC[C@@H](C(=O)O)NC(=O)CCC(=O)O
InChI	1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H
InChI_3D	1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:6,7,4,5,8,9,1,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:6,7,4,5,8,9,1,2,3,10,11,12,15,13,16,14/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s6;s3s7;s8;s1s9;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s15;s16;/rC:;-1.5,-2.5981,0;.5,2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.7321,2.7321,0;-.866,2.2321,0;-2.5981,3.2321,0;0,1.7321,0;-3.4641,3.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;1.5,2.5981,0;-1,-3.4641,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;-2.3481,3.6651,0;-2.8481,2.799,0;.433,1.4821,0;-3.4641,4.2321,0;-3.8971,3.4821,0;-1,.866,0;-1.25,-3.8971,0;.25,3.8971,0;
Duplicates	DB03582_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p0.sdf