CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17771_t0 (6619)

Formula C₆H₅N₂O₂

MW 137.12

InChIKey LOIYMIARKYCTBW-QXTUTBIPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.5075

PSA 65.98

MR 35.2575

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.23392

PM7_Total_Energy_ev -1768.07342

PM7_Electronic_Energy_ev -7450.61496

PM7_Dipole_Debye 17.11092

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.619

PM7_LUMO_Energy_ev 3.217

PM7_COSMO_Area_square_ang 165.48

PM7_COSMO_Volue_cubic_ang 155.95

PM7_Electron_Affinity_ev -3.217

PM7_Ionization_Energy_ev 4.619

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -0.701

PM7_Electronigativity_ev 0.701

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 0.0627106942317509

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

SMILES c1c(nc[nH]1)C=CC(=O)[O-]

Canonical_SMILES OC(=O)/C=C/c1c[nH]cn1

InChI 1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5N2O2/h7H/q-1

InChI_3D 1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

AuxInfo 1/1/N:4,5,1,2,3,6,8,7,9,10/E:(9,10)/F:m/E:m/rA:15nCCCCCCNNO-OHHHHH/rB:;d1;s3;w4;s5;d2s3;s1s2;s6;d6;s1;s2;s4;s5;s8;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;.1232,-2.6742,0;-.4657,-3.4825,0;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;.8064,1.0907,0;

Duplicates ChEBI17771_t0;ChEBI27247_t0;ChEBI30819_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t0.sdf

Formula	C₆H₅N₂O₂
MW	137.12
InChIKey	LOIYMIARKYCTBW-QXTUTBIPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.5075
PSA	65.98
MR	35.2575
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.23392
PM7_Total_Energy_ev	-1768.07342
PM7_Electronic_Energy_ev	-7450.61496
PM7_Dipole_Debye	17.11092
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.619
PM7_LUMO_Energy_ev	3.217
PM7_COSMO_Area_square_ang	165.48
PM7_COSMO_Volue_cubic_ang	155.95
PM7_Electron_Affinity_ev	-3.217
PM7_Ionization_Energy_ev	4.619
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-0.701
PM7_Electronigativity_ev	0.701
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	0.0627106942317509
OPENEYE_Name	(~{E})-3-(1~{H}-imidazol-4-yl)prop-2-enoate
SMILES	c1c(nc[nH]1)C=CC(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/c1c[nH]cn1
InChI	1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5N2O2/h7H/q-1
InChI_3D	1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
AuxInfo	1/1/N:4,5,1,2,3,6,8,7,9,10/E:(9,10)/F:m/E:m/rA:15nCCCCCCNNO-OHHHHH/rB:;d1;s3;w4;s5;d2s3;s1s2;s6;d6;s1;s2;s4;s5;s8;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;.1232,-2.6742,0;-.4657,-3.4825,0;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;.8064,1.0907,0;
Duplicates	ChEBI17771_t0;ChEBI27247_t0;ChEBI30819_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t0.sdf