CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02624_p7 (2905)

Formula C₄H₈NO₂

MW 102.11

InChIKey QJPWUUJVYOJNMH-HWTWECPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -1.4562

PSA 53.94

MR 24.4781

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.45214

PM7_Total_Energy_ev -1368.8139

PM7_Electronic_Energy_ev -5718.84729

PM7_Dipole_Debye 9.62807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.409

PM7_LUMO_Energy_ev -4.808

PM7_COSMO_Area_square_ang 130.5

PM7_COSMO_Volue_cubic_ang 121.14

PM7_Electron_Affinity_ev 4.808

PM7_Ionization_Energy_ev 15.409

PM7_Energy_Gap_ev 10.601

PM7_Global_Hardness_ev 5.3005

PM7_Global_Softness_ev 0.18866144703329873

PM7_Chemical_Potential_ev -10.1085

PM7_Electronigativity_ev 10.1085

PM7_Back_Donation_Energy_ev -1.325125

PM7_Electrophilicity_ev 9.638880506555985

OPENEYE_Name [(3~{R})-2-oxotetrahydrofuran-3-yl]ammonium

SMILES C1(=O)C(CCO1)[NH3+]

Canonical_SMILES O=C1OCC[C@H]1[NH3+]

InChI 1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/fC4H8NO2/h5H/q+1

InChI_3D 1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/F:m/rA:15cCCCCN+OOHHHHHHHH/rB:;s2;s1s2;s4;d1;s1s3;s2;s2;s3;s3;s4;s5;s5;s5;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-2.7139,-.3609,0;-2.2592,1.2604,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.817,.1284,0;-2.6108,-.8501,0;-3.2031,-.464,0;

Duplicates DB02624_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02624_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02624_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02624_p7.sdf

Formula	C₄H₈NO₂
MW	102.11
InChIKey	QJPWUUJVYOJNMH-HWTWECPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-1.4562
PSA	53.94
MR	24.4781
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.45214
PM7_Total_Energy_ev	-1368.8139
PM7_Electronic_Energy_ev	-5718.84729
PM7_Dipole_Debye	9.62807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.409
PM7_LUMO_Energy_ev	-4.808
PM7_COSMO_Area_square_ang	130.5
PM7_COSMO_Volue_cubic_ang	121.14
PM7_Electron_Affinity_ev	4.808
PM7_Ionization_Energy_ev	15.409
PM7_Energy_Gap_ev	10.601
PM7_Global_Hardness_ev	5.3005
PM7_Global_Softness_ev	0.18866144703329873
PM7_Chemical_Potential_ev	-10.1085
PM7_Electronigativity_ev	10.1085
PM7_Back_Donation_Energy_ev	-1.325125
PM7_Electrophilicity_ev	9.638880506555985
OPENEYE_Name	[(3~{R})-2-oxotetrahydrofuran-3-yl]ammonium
SMILES	C1(=O)C(CCO1)[NH3+]
Canonical_SMILES	O=C1OCC[C@H]1[NH3+]
InChI	1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/fC4H8NO2/h5H/q+1
InChI_3D	1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/F:m/rA:15cCCCCN+OOHHHHHHHH/rB:;s2;s1s2;s4;d1;s1s3;s2;s2;s3;s3;s4;s5;s5;s5;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-2.7139,-.3609,0;-2.2592,1.2604,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.9497,-.4973,0;-2.817,.1284,0;-2.6108,-.8501,0;-3.2031,-.464,0;
Duplicates	DB02624_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02624_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02624_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02624_p7.sdf