CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01902_t0 (2138)

Formula C₆H₉NO₂

MW 127.14

InChIKey GHAZCVNUKKZTLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 0.0932

PSA 37.38

MR 36.053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.52082

PM7_Total_Energy_ev -1636.11701

PM7_Electronic_Energy_ev -7645.98835

PM7_Dipole_Debye 1.42061

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.499

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 158.57

PM7_COSMO_Volue_cubic_ang 154.92

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 10.499

PM7_Energy_Gap_ev 10.519

PM7_Global_Hardness_ev 5.2595

PM7_Global_Softness_ev 0.19013214183857782

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -1.314875

PM7_Electrophilicity_ev 2.609788026428368

OPENEYE_Name 1-ethylpyrrolidine-2,5-dione

SMILES C1(=O)CCC(=O)N1CC

Canonical_SMILES CCN1C(=O)CCC1=O

InChI 1/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3

InChI_3D 1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3

AuxInfo 1/0/N:5,6,3,4,1,2,7,8,9/E:(3,4)(5,6)(8,9)/rA:18nCCCCCCNOOHHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s6;d1;d2;s3;s3;s4;s4;s5;s5;s5;s6;s6;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates DB01902_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t0.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	GHAZCVNUKKZTLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	0.0932
PSA	37.38
MR	36.053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.52082
PM7_Total_Energy_ev	-1636.11701
PM7_Electronic_Energy_ev	-7645.98835
PM7_Dipole_Debye	1.42061
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.499
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	158.57
PM7_COSMO_Volue_cubic_ang	154.92
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	10.499
PM7_Energy_Gap_ev	10.519
PM7_Global_Hardness_ev	5.2595
PM7_Global_Softness_ev	0.19013214183857782
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-1.314875
PM7_Electrophilicity_ev	2.609788026428368
OPENEYE_Name	1-ethylpyrrolidine-2,5-dione
SMILES	C1(=O)CCC(=O)N1CC
Canonical_SMILES	CCN1C(=O)CCC1=O
InChI	1/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3
InChI_3D	1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3
AuxInfo	1/0/N:5,6,3,4,1,2,7,8,9/E:(3,4)(5,6)(8,9)/rA:18nCCCCCCNOOHHHHHHHHH/rB:;s1;s2s3;;s5;s1s2s6;d1;d2;s3;s3;s4;s4;s5;s5;s5;s6;s6;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	DB01902_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t0.sdf