CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00593_s0 (652)

Formula C₇H₁₁NO₂

MW 141.17

InChIKey HAPOVYFOVVWLRS-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

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 0.4

logP 0.778

PSA 46.17

MR 40.5057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.02089

PM7_Total_Energy_ev -1786.2169

PM7_Electronic_Energy_ev -9078.57193

PM7_Dipole_Debye 2.74589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 171.92

PM7_COSMO_Volue_cubic_ang 176.94

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 10.564

PM7_Global_Hardness_ev 5.282

PM7_Global_Softness_ev 0.18932222642938282

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -1.3205

PM7_Electrophilicity_ev 2.6983075539568344

OPENEYE_Name (3~{R})-3-ethyl-3-methyl-pyrrolidine-2,5-dione

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

Canonical_SMILES C[C@@]1(CC)CC(=O)NC1=O

InChI 1/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/f/h8H

InChI_3D 1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1

AuxInfo 1/1/N:6,5,7,3,1,2,4,8,9,10/F:m/rA:21cCCCCCCCNOOHHHHHHHHHHH/rB:;s1;s2s3;s4;;s4s6;s1s2;d1;d2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;1.9793,-.2095,0;.7118,-2.7347,0;.8172,-1.7403,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;1.2091,-2.7874,0;.2146,-2.682,0;.6592,-3.2319,0;1.3144,-1.7929,0;.32,-1.6876,0;.5,2.0426,0;

Duplicates DB00593_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00593_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00593_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00593_s0.sdf

Formula	C₇H₁₁NO₂
MW	141.17
InChIKey	HAPOVYFOVVWLRS-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
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	0.4
logP	0.778
PSA	46.17
MR	40.5057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.02089
PM7_Total_Energy_ev	-1786.2169
PM7_Electronic_Energy_ev	-9078.57193
PM7_Dipole_Debye	2.74589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	171.92
PM7_COSMO_Volue_cubic_ang	176.94
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	10.564
PM7_Global_Hardness_ev	5.282
PM7_Global_Softness_ev	0.18932222642938282
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-1.3205
PM7_Electrophilicity_ev	2.6983075539568344
OPENEYE_Name	(3~{R})-3-ethyl-3-methyl-pyrrolidine-2,5-dione
SMILES	C1(=O)CC(C(=O)N1)(C)CC
Canonical_SMILES	C[C@@]1(CC)CC(=O)NC1=O
InChI	1/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/f/h8H
InChI_3D	1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1
AuxInfo	1/1/N:6,5,7,3,1,2,4,8,9,10/F:m/rA:21cCCCCCCCNOOHHHHHHHHHHH/rB:;s1;s2s3;s4;;s4s6;s1s2;d1;d2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;1.9793,-.2095,0;.7118,-2.7347,0;.8172,-1.7403,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;1.2091,-2.7874,0;.2146,-2.682,0;.6592,-3.2319,0;1.3144,-1.7929,0;.32,-1.6876,0;.5,2.0426,0;
Duplicates	DB00593_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00593_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00593_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00593_s0.sdf