CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192721 (106275)

Formula C₇H₉NO₂

MW 139.15

InChIKey CUBICSJJYOPOIA-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

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 0.04

logP 0.6981

PSA 46.17

MR 40.2917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.50323

PM7_Total_Energy_ev -1758.06548

PM7_Electronic_Energy_ev -8469.29554

PM7_Dipole_Debye 2.35377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.67

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 170.49

PM7_COSMO_Volue_cubic_ang 170.15

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 10.67

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -6.0325

PM7_Electronigativity_ev 6.0325

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 3.9235640161725067

OPENEYE_Name 3-ethyl-4-methyl-pyrrole-2,5-dione

SMILES C1(=C(C(=O)NC1=O)CC)C

Canonical_SMILES CCC1=C(C)C(=O)NC1=O

InChI 1/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)/f/h8H

InChI_3D 1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)

AuxInfo 1/1/N:6,5,7,1,2,3,4,8,9,10/F:m/rA:19nCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;s1;;s2s6;s3s4;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;2.1751,-1.6195,0;1.5883,-.8097,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;1.9932,-.5163,0;1.1834,-1.1031,0;.5,2.0426,0;

Duplicates ChEBI192721

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192721.sdf

Formula	C₇H₉NO₂
MW	139.15
InChIKey	CUBICSJJYOPOIA-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
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	0.04
logP	0.6981
PSA	46.17
MR	40.2917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.50323
PM7_Total_Energy_ev	-1758.06548
PM7_Electronic_Energy_ev	-8469.29554
PM7_Dipole_Debye	2.35377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.67
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	170.49
PM7_COSMO_Volue_cubic_ang	170.15
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	10.67
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-6.0325
PM7_Electronigativity_ev	6.0325
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	3.9235640161725067
OPENEYE_Name	3-ethyl-4-methyl-pyrrole-2,5-dione
SMILES	C1(=C(C(=O)NC1=O)CC)C
Canonical_SMILES	CCC1=C(C)C(=O)NC1=O
InChI	1/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)/f/h8H
InChI_3D	1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)
AuxInfo	1/1/N:6,5,7,1,2,3,4,8,9,10/F:m/rA:19nCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;s1;;s2s6;s3s4;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;2.1751,-1.6195,0;1.5883,-.8097,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;1.9932,-.5163,0;1.1834,-1.1031,0;.5,2.0426,0;
Duplicates	ChEBI192721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192721.sdf