CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03774 (4057)

Formula C₅H₁₀NO₃

MW 132.14

InChIKey KABXUUFDPUOJMW-ZEYJQCOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.83

logP -1.3394

PSA 82.01

MR 32.0859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.31921

PM7_Total_Energy_ev -1814.38984

PM7_Electronic_Energy_ev -8183.10551

PM7_Dipole_Debye 7.36311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.723

PM7_LUMO_Energy_ev -4.63

PM7_COSMO_Area_square_ang 164.62

PM7_COSMO_Volue_cubic_ang 162.62

PM7_Electron_Affinity_ev 4.63

PM7_Ionization_Energy_ev 13.723

PM7_Energy_Gap_ev 9.093

PM7_Global_Hardness_ev 4.5465

PM7_Global_Softness_ev 0.2199494116353239

PM7_Chemical_Potential_ev -9.1765

PM7_Electronigativity_ev 9.1765

PM7_Back_Donation_Energy_ev -1.136625

PM7_Electrophilicity_ev 9.260766771142638

OPENEYE_Name [(1~{S})-1-carboxy-4-oxo-butyl]ammonium

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)/p+1/fC5H10NO3/h6,8H/q+1

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:3,4,1,5,2,6,7,9,8/rA:19cCCCCCN+OOOHHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s2;s1;s3;s3;s4;s4;s5;s6;s6;s6;s9;/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;-.201,-4.3481,0;

Duplicates DB03774

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03774.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03774.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03774.sdf

Formula	C₅H₁₀NO₃
MW	132.14
InChIKey	KABXUUFDPUOJMW-ZEYJQCOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.83
logP	-1.3394
PSA	82.01
MR	32.0859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.31921
PM7_Total_Energy_ev	-1814.38984
PM7_Electronic_Energy_ev	-8183.10551
PM7_Dipole_Debye	7.36311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.723
PM7_LUMO_Energy_ev	-4.63
PM7_COSMO_Area_square_ang	164.62
PM7_COSMO_Volue_cubic_ang	162.62
PM7_Electron_Affinity_ev	4.63
PM7_Ionization_Energy_ev	13.723
PM7_Energy_Gap_ev	9.093
PM7_Global_Hardness_ev	4.5465
PM7_Global_Softness_ev	0.2199494116353239
PM7_Chemical_Potential_ev	-9.1765
PM7_Electronigativity_ev	9.1765
PM7_Back_Donation_Energy_ev	-1.136625
PM7_Electrophilicity_ev	9.260766771142638
OPENEYE_Name	[(1~{S})-1-carboxy-4-oxo-butyl]ammonium
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)/p+1/fC5H10NO3/h6,8H/q+1
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:3,4,1,5,2,6,7,9,8/rA:19cCCCCCN+OOOHHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s2;s1;s3;s3;s4;s4;s5;s6;s6;s6;s9;/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;-.201,-4.3481,0;
Duplicates	DB03774
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03774.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03774.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03774.sdf