CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03522_p7 (3802)

Formula C₆H₈NO₆

MW 190.13

InChIKey VYJCBTPDYBSANG-ACWBTWCBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.98

logP -2.3006

PSA 128.54

MR 39.7497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.90693

PM7_Total_Energy_ev -2805.85502

PM7_Electronic_Energy_ev -14031.09703

PM7_Dipole_Debye 4.80761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.389

PM7_LUMO_Energy_ev 3.448

PM7_COSMO_Area_square_ang 193.3

PM7_COSMO_Volue_cubic_ang 200.03

PM7_Electron_Affinity_ev -3.448

PM7_Ionization_Energy_ev 6.389

PM7_Energy_Gap_ev 9.837

PM7_Global_Hardness_ev 4.9185

PM7_Global_Softness_ev 0.20331401850157568

PM7_Chemical_Potential_ev -1.4705

PM7_Electronigativity_ev 1.4705

PM7_Back_Donation_Energy_ev -1.229625

PM7_Electrophilicity_ev 0.21982009250787843

OPENEYE_Name (2~{S})-2-azaniumyl-4-(carboxylatomethoxy)-4-oxo-butanoate

SMILES C(=O)(CC(C(=O)[O-])[NH3+])OCC(=O)[O-]

Canonical_SMILES O=C(C[C@@H](C(=O)O)[NH3+])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)/p-1/fC6H8NO6/h7H/q-1

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)/p+1/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:m/E:m/rA:21cCCCCCCN+OOOO-O-OHHHHHHHH/rB:;;s1;s2;s3s4;s6;d1;d2;d3;s2;s3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;/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;-1.866,-.2321,0;0,3.4641,0;-2.7321,-1.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;

Duplicates DB03522_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p7.sdf

Formula	C₆H₈NO₆
MW	190.13
InChIKey	VYJCBTPDYBSANG-ACWBTWCBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.98
logP	-2.3006
PSA	128.54
MR	39.7497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.90693
PM7_Total_Energy_ev	-2805.85502
PM7_Electronic_Energy_ev	-14031.09703
PM7_Dipole_Debye	4.80761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.389
PM7_LUMO_Energy_ev	3.448
PM7_COSMO_Area_square_ang	193.3
PM7_COSMO_Volue_cubic_ang	200.03
PM7_Electron_Affinity_ev	-3.448
PM7_Ionization_Energy_ev	6.389
PM7_Energy_Gap_ev	9.837
PM7_Global_Hardness_ev	4.9185
PM7_Global_Softness_ev	0.20331401850157568
PM7_Chemical_Potential_ev	-1.4705
PM7_Electronigativity_ev	1.4705
PM7_Back_Donation_Energy_ev	-1.229625
PM7_Electrophilicity_ev	0.21982009250787843
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(carboxylatomethoxy)-4-oxo-butanoate
SMILES	C(=O)(CC(C(=O)[O-])[NH3+])OCC(=O)[O-]
Canonical_SMILES	O=C(C[C@@H](C(=O)O)[NH3+])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)/p-1/fC6H8NO6/h7H/q-1
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)/p+1/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:m/E:m/rA:21cCCCCCCN+OOOO-O-OHHHHHHHH/rB:;;s1;s2;s3s4;s6;d1;d2;d3;s2;s3;s1s5;s4;s4;s5;s5;s6;s7;s7;s7;/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;-1.866,-.2321,0;0,3.4641,0;-2.7321,-1.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;
Duplicates	DB03522_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03522_p7.sdf