CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17771_t1 (6620)

Formula C₆H₅N₂O₂

MW 137.12

InChIKey LOIYMIARKYCTBW-FDUYRCITNA-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 -69.95101

PM7_Total_Energy_ev -1768.4062

PM7_Electronic_Energy_ev -7476.4359

PM7_Dipole_Debye 10.80619

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.019

PM7_LUMO_Energy_ev 2.973

PM7_COSMO_Area_square_ang 164.86

PM7_COSMO_Volue_cubic_ang 155.76

PM7_Electron_Affinity_ev -2.973

PM7_Ionization_Energy_ev 5.019

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -1.023

PM7_Electronigativity_ev 1.023

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 0.13094707207207207

OPENEYE_Name (~{E})-3-(1~{H}-imidazol-5-yl)prop-2-enoate

SMILES c1c([nH]cn1)C=CC(=O)[O-]

Canonical_SMILES OC(=O)/C=C/c1cnc[nH]1

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/h8H/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:15nCCCCCCNNOO-HHHHH/rB:;d1;s3;w4;s5;s2s3;s1d2;d6;s6;s1;s2;s4;s5;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.0006,.5911,0;-2.9517,.8998,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-3.6946,.2304,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.3618,1.7496,0;-1.8964,.1021,0;.4999,2.0426,0;

Duplicates ChEBI17771_t1;ChEBI27247_t1;ChEBI27248_t1;ChEBI30817_t1;ChEBI30818_t1;ChEBI30819_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t1.sdf

Formula	C₆H₅N₂O₂
MW	137.12
InChIKey	LOIYMIARKYCTBW-FDUYRCITNA-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	-69.95101
PM7_Total_Energy_ev	-1768.4062
PM7_Electronic_Energy_ev	-7476.4359
PM7_Dipole_Debye	10.80619
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.019
PM7_LUMO_Energy_ev	2.973
PM7_COSMO_Area_square_ang	164.86
PM7_COSMO_Volue_cubic_ang	155.76
PM7_Electron_Affinity_ev	-2.973
PM7_Ionization_Energy_ev	5.019
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-1.023
PM7_Electronigativity_ev	1.023
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	0.13094707207207207
OPENEYE_Name	(~{E})-3-(1~{H}-imidazol-5-yl)prop-2-enoate
SMILES	c1c([nH]cn1)C=CC(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/c1cnc[nH]1
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/h8H/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:15nCCCCCCNNOO-HHHHH/rB:;d1;s3;w4;s5;s2s3;s1d2;d6;s6;s1;s2;s4;s5;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.0006,.5911,0;-2.9517,.8998,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-3.6946,.2304,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.3618,1.7496,0;-1.8964,.1021,0;.4999,2.0426,0;
Duplicates	ChEBI17771_t1;ChEBI27247_t1;ChEBI27248_t1;ChEBI30817_t1;ChEBI30818_t1;ChEBI30819_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17771_t1.sdf