CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03901 (4197)

Formula C₅H₇NO₂

MW 113.12

InChIKey XBGYMVTXOUKXLG-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.2073

PSA 46.17

MR 31.1517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.87088

PM7_Total_Energy_ev -1485.44407

PM7_Electronic_Energy_ev -6228.86351

PM7_Dipole_Debye 2.03661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 141.73

PM7_COSMO_Volue_cubic_ang 134.35

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 10.016

PM7_Global_Hardness_ev 5.008

PM7_Global_Softness_ev 0.19968051118210864

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.252

PM7_Electrophilicity_ev 2.494009984025559

OPENEYE_Name (2~{S})-5-oxopyrrolidine-2-carbaldehyde

SMILES C1(=O)CCC(N1)C=O

Canonical_SMILES O=C[C@@H]1CCC(=O)N1

InChI 1/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/f/h6H

InChI_3D 1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m0/s1

AuxInfo 1/1/N:4,3,2,5,1,6,8,7/F:m/rA:15cCCCCCNOOHHHHHHH/rB:;s1;s3;s2s4;s1s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;2.8142,1.8162,0;1.5647,2.2506,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;.5,2.0426,0;

Duplicates DB03901

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03901.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03901.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03901.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	XBGYMVTXOUKXLG-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.2073
PSA	46.17
MR	31.1517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.87088
PM7_Total_Energy_ev	-1485.44407
PM7_Electronic_Energy_ev	-6228.86351
PM7_Dipole_Debye	2.03661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	141.73
PM7_COSMO_Volue_cubic_ang	134.35
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	10.016
PM7_Global_Hardness_ev	5.008
PM7_Global_Softness_ev	0.19968051118210864
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.252
PM7_Electrophilicity_ev	2.494009984025559
OPENEYE_Name	(2~{S})-5-oxopyrrolidine-2-carbaldehyde
SMILES	C1(=O)CCC(N1)C=O
Canonical_SMILES	O=C[C@@H]1CCC(=O)N1
InChI	1/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/f/h6H
InChI_3D	1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m0/s1
AuxInfo	1/1/N:4,3,2,5,1,6,8,7/F:m/rA:15cCCCCCNOOHHHHHHH/rB:;s1;s3;s2s4;s1s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;2.8142,1.8162,0;1.5647,2.2506,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;.5,2.0426,0;
Duplicates	DB03901
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03901.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03901.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03901.sdf