CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192571_t0 (106127)

Formula C₉H₁₁N₃O₂

MW 193.2

InChIKey JBNMZWMPILCIDZ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP 0.0391

PSA 66.06

MR 52.6857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.80985

PM7_Total_Energy_ev -2403.38642

PM7_Electronic_Energy_ev -13487.30831

PM7_Dipole_Debye 5.73358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 219.61

PM7_COSMO_Volue_cubic_ang 229.42

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.4969213750668806

OPENEYE_Name 1-[2-(1~{H}-imidazol-5-yl)ethyl]pyrrolidine-2,5-dione

SMILES c1c([nH]cn1)CCN2C(=O)CCC2=O

Canonical_SMILES O=C1CCC(=O)N1CCc1cnc[nH]1

InChI 1/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h5-6H,1-4H2,(H,10,11)/f/h11H

InChI_3D 1S/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h5-6H,1-4H2,(H,10,11)

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14/E:(1,2)(8,9)(13,14)/F:m/E:m/rA:25nCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s4;s5s6;s3;s8;s1d2;s2s3;s4s5s9;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4714,2.8286,0;-3.9737,1.2886,0;-4.4713,2.8323,0;-4.7819,1.8802,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.883,3.6371,0;-3.9762,.2886,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.9601,2.9373,0;-4.4176,3.3294,0;-5.033,1.4479,0;-5.2382,2.0845,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;

Duplicates ChEBI192571_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t0.sdf

Formula	C₉H₁₁N₃O₂
MW	193.2
InChIKey	JBNMZWMPILCIDZ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	0.0391
PSA	66.06
MR	52.6857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.80985
PM7_Total_Energy_ev	-2403.38642
PM7_Electronic_Energy_ev	-13487.30831
PM7_Dipole_Debye	5.73358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	219.61
PM7_COSMO_Volue_cubic_ang	229.42
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.4969213750668806
OPENEYE_Name	1-[2-(1~{H}-imidazol-5-yl)ethyl]pyrrolidine-2,5-dione
SMILES	c1c([nH]cn1)CCN2C(=O)CCC2=O
Canonical_SMILES	O=C1CCC(=O)N1CCc1cnc[nH]1
InChI	1/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h5-6H,1-4H2,(H,10,11)/f/h11H
InChI_3D	1S/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h5-6H,1-4H2,(H,10,11)
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14/E:(1,2)(8,9)(13,14)/F:m/E:m/rA:25nCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s4;s5s6;s3;s8;s1d2;s2s3;s4s5s9;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4714,2.8286,0;-3.9737,1.2886,0;-4.4713,2.8323,0;-4.7819,1.8802,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.883,3.6371,0;-3.9762,.2886,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.9601,2.9373,0;-4.4176,3.3294,0;-5.033,1.4479,0;-5.2382,2.0845,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;
Duplicates	ChEBI192571_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t0.sdf