CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192561 (106117)

Formula C₇H₇N₂O₂

MW 151.14

InChIKey WBKTZOKHVUJKIP-QNKVODBHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.5179

PSA 55.12

MR 40.1588

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.6173

PM7_Total_Energy_ev -1917.78602

PM7_Electronic_Energy_ev -8742.59048

PM7_Dipole_Debye 19.79059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.562

PM7_LUMO_Energy_ev 3.317

PM7_COSMO_Area_square_ang 185.73

PM7_COSMO_Volue_cubic_ang 178.84

PM7_Electron_Affinity_ev -3.317

PM7_Ionization_Energy_ev 4.562

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -0.6225

PM7_Electronigativity_ev 0.6225

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 0.049182161441807336

OPENEYE_Name (~{E})-3-(1-methylimidazol-4-yl)prop-2-enoate

SMILES c1c(ncn1C)C=CC(=O)[O-]

Canonical_SMILES Cn1cc(nc1)/C=C/C(=O)O

InChI 1/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/p-1/fC7H7N2O2/q-1

InChI_3D 1S/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/b3-2+

AuxInfo 1/1/N:7,4,5,1,2,3,6,8,9,10,11/E:(10,11)/F:m/E:m/rA:18nCCCCCCCNNO-OHHHHHHH/rB:;d1;s3;w4;s5;;d2s3;s1s2s7;s6;d6;s1;s2;s4;s5;s7;s7;s7;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;.1232,-2.6742,0;-.4657,-3.4825,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-.0602,-4.3965,0;-1.4601,-3.3766,0;-.4756,.1543,0;2.0953,.1539,0;-.7795,-1.7072,0;.6204,-2.7271,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;

Duplicates ChEBI192561

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192561.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192561.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192561.sdf

Formula	C₇H₇N₂O₂
MW	151.14
InChIKey	WBKTZOKHVUJKIP-QNKVODBHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.5179
PSA	55.12
MR	40.1588
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.6173
PM7_Total_Energy_ev	-1917.78602
PM7_Electronic_Energy_ev	-8742.59048
PM7_Dipole_Debye	19.79059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.562
PM7_LUMO_Energy_ev	3.317
PM7_COSMO_Area_square_ang	185.73
PM7_COSMO_Volue_cubic_ang	178.84
PM7_Electron_Affinity_ev	-3.317
PM7_Ionization_Energy_ev	4.562
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-0.6225
PM7_Electronigativity_ev	0.6225
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	0.049182161441807336
OPENEYE_Name	(~{E})-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILES	c1c(ncn1C)C=CC(=O)[O-]
Canonical_SMILES	Cn1cc(nc1)/C=C/C(=O)O
InChI	1/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/p-1/fC7H7N2O2/q-1
InChI_3D	1S/C7H8N2O2/c1-9-4-6(8-5-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/b3-2+
AuxInfo	1/1/N:7,4,5,1,2,3,6,8,9,10,11/E:(10,11)/F:m/E:m/rA:18nCCCCCCCNNO-OHHHHHHH/rB:;d1;s3;w4;s5;;d2s3;s1s2s7;s6;d6;s1;s2;s4;s5;s7;s7;s7;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;.1232,-2.6742,0;-.4657,-3.4825,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-.0602,-4.3965,0;-1.4601,-3.3766,0;-.4756,.1543,0;2.0953,.1539,0;-.7795,-1.7072,0;.6204,-2.7271,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;
Duplicates	ChEBI192561
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192561.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192561.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192561.sdf