CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04388_p7 (4703)

Formula C₅H₉NO₃

MW 131.13

InChIKey KABXUUFDPUOJMW-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -1.3394

PSA 82.01

MR 32.0859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.66899

PM7_Total_Energy_ev -1806.92068

PM7_Electronic_Energy_ev -7902.21101

PM7_Dipole_Debye 8.47669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 162.63

PM7_COSMO_Volue_cubic_ang 157.23

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.874

PM7_Global_Hardness_ev 4.937

PM7_Global_Softness_ev 0.20255215718047398

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -1.23425

PM7_Electrophilicity_ev 2.1626130241037065

OPENEYE_Name (2~{S})-2-azaniumyl-5-oxo-pentanoate

SMILES C(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=CCC[C@@H](C(=O)O)[NH3+]

InChI 1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCN+OOO-HHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s2;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates DB04388_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	KABXUUFDPUOJMW-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-1.3394
PSA	82.01
MR	32.0859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.66899
PM7_Total_Energy_ev	-1806.92068
PM7_Electronic_Energy_ev	-7902.21101
PM7_Dipole_Debye	8.47669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	162.63
PM7_COSMO_Volue_cubic_ang	157.23
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.874
PM7_Global_Hardness_ev	4.937
PM7_Global_Softness_ev	0.20255215718047398
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-1.23425
PM7_Electrophilicity_ev	2.1626130241037065
OPENEYE_Name	(2~{S})-2-azaniumyl-5-oxo-pentanoate
SMILES	C(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=CCC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9/E:(8,9)/F:m/E:m/rA:18cCCCCCN+OOO-HHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s2;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	DB04388_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04388_p7.sdf