CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03522_p0 (3801)

Formula C₆H₉NO₆

MW 191.14

InChIKey VYJCBTPDYBSANG-CLBBIOQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.84

logP -0.8835

PSA 126.92

MR 38.492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.80349

PM7_Total_Energy_ev -2817.21374

PM7_Electronic_Energy_ev -14543.16934

PM7_Dipole_Debye 2.43627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 193.57

PM7_COSMO_Volue_cubic_ang 206.09

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 10.503

PM7_Global_Hardness_ev 5.2515

PM7_Global_Softness_ev 0.19042178425211845

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.312875

PM7_Electrophilicity_ev 2.491511020660764

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

SMILES C(=O)(CC(C(=O)O)N)OCC(=O)O

Canonical_SMILES O=C(C[C@@H](C(=O)O)N)OCC(=O)O

InChI 1/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/f/h8,11H

InChI_3D 1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1

AuxInfo 1/1/N:4,5,6,2,1,3,7,9,11,8,10,12,13/E:(8,9)(11,12)/F:4,5,6,2,1,3,7,11,9,8,12,10,13/rA:22cCCCCCCNOOOOOOHHHHHHHHH/rB:;;s1;s2;s3s4;s6;d1;d2;d3;s2;s3;s1s5;s4;s4;s5;s5;s6;s7;s7;s11;s12;/rC:;.5,2.5981,0;-1.866,-1.2321,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;1.5,2.5981,0;-2.7321,-1.7321,0;0,3.4641,0;-1.866,-.2321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;.25,3.8971,0;-2.299,.0179,0;

Duplicates DB03522_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p0.sdf

Formula	C₆H₉NO₆
MW	191.14
InChIKey	VYJCBTPDYBSANG-CLBBIOQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.84
logP	-0.8835
PSA	126.92
MR	38.492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.80349
PM7_Total_Energy_ev	-2817.21374
PM7_Electronic_Energy_ev	-14543.16934
PM7_Dipole_Debye	2.43627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	193.57
PM7_COSMO_Volue_cubic_ang	206.09
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	10.503
PM7_Global_Hardness_ev	5.2515
PM7_Global_Softness_ev	0.19042178425211845
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.312875
PM7_Electrophilicity_ev	2.491511020660764
OPENEYE_Name	(2~{S})-2-amino-4-(carboxymethoxy)-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)O)N)OCC(=O)O
Canonical_SMILES	O=C(C[C@@H](C(=O)O)N)OCC(=O)O
InChI	1/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/f/h8,11H
InChI_3D	1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1
AuxInfo	1/1/N:4,5,6,2,1,3,7,9,11,8,10,12,13/E:(8,9)(11,12)/F:4,5,6,2,1,3,7,11,9,8,12,10,13/rA:22cCCCCCCNOOOOOOHHHHHHHHH/rB:;;s1;s2;s3s4;s6;d1;d2;d3;s2;s3;s1s5;s4;s4;s5;s5;s6;s7;s7;s11;s12;/rC:;.5,2.5981,0;-1.866,-1.2321,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;1.5,2.5981,0;-2.7321,-1.7321,0;0,3.4641,0;-1.866,-.2321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;.25,3.8971,0;-2.299,.0179,0;
Duplicates	DB03522_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p0.sdf