CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195711 (2538442)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey GKWTWIVDYGMTBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

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 1.42

logP 0.8954

PSA 37.38

MR 50

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.39191

PM7_Total_Energy_ev -2057.41362

PM7_Electronic_Energy_ev -11251.25003

PM7_Dipole_Debye 0.42316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.518

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 208.94

PM7_COSMO_Volue_cubic_ang 217.54

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 10.518

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -6.045

PM7_Electronigativity_ev 6.045

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 4.084733400402414

OPENEYE_Name 1-isopentylpyrrole-2,5-dione

SMILES C1=CC(=O)N(C1=O)CCC(C)C

Canonical_SMILES CC(CCN1C(=O)C=CC1=O)C

InChI 1/C9H13NO2/c1-7(2)5-6-10-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3

InChI_3D 1S/C9H13NO2/c1-7(2)5-6-10-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3

AuxInfo 1/0/N:5,6,1,2,7,8,9,3,4,10,11,12/E:(1,2)(3,4)(8,9)(11,12)/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5s6s7;s3s4s8;d3;d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;.4947,5.5426,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;1.497,4.0441,0;1.4954,5.0441,0;1.9962,4.5449,0;-.0053,5.5418,0;.9947,5.5434,0;.4939,6.0426,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;

Duplicates CHEMBL5195711

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195711.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	GKWTWIVDYGMTBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
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	1.42
logP	0.8954
PSA	37.38
MR	50
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.39191
PM7_Total_Energy_ev	-2057.41362
PM7_Electronic_Energy_ev	-11251.25003
PM7_Dipole_Debye	0.42316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.518
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	208.94
PM7_COSMO_Volue_cubic_ang	217.54
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	10.518
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-6.045
PM7_Electronigativity_ev	6.045
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	4.084733400402414
OPENEYE_Name	1-isopentylpyrrole-2,5-dione
SMILES	C1=CC(=O)N(C1=O)CCC(C)C
Canonical_SMILES	CC(CCN1C(=O)C=CC1=O)C
InChI	1/C9H13NO2/c1-7(2)5-6-10-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3
InChI_3D	1S/C9H13NO2/c1-7(2)5-6-10-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3
AuxInfo	1/0/N:5,6,1,2,7,8,9,3,4,10,11,12/E:(1,2)(3,4)(8,9)(11,12)/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5s6s7;s3s4s8;d3;d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;.4947,5.5426,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;1.497,4.0441,0;1.4954,5.0441,0;1.9962,4.5449,0;-.0053,5.5418,0;.9947,5.5434,0;.4939,6.0426,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;
Duplicates	CHEMBL5195711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195711.sdf