CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179268_s0_t1 (95282)

Formula C₁₁H₁₁N₂O₃

MW 219.22

InChIKey GGEBKUVZBSOKNR-VYBCEDPJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.2745

PSA 78.25

MR 60.6037

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.93652

PM7_Total_Energy_ev -2760.04053

PM7_Electronic_Energy_ev -16094.54882

PM7_Dipole_Debye 3.89924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.461

PM7_LUMO_Energy_ev 3.283

PM7_COSMO_Area_square_ang 239.29

PM7_COSMO_Volue_cubic_ang 251.82

PM7_Electron_Affinity_ev -3.283

PM7_Ionization_Energy_ev 3.461

PM7_Energy_Gap_ev 6.744

PM7_Global_Hardness_ev 3.372

PM7_Global_Softness_ev 0.29655990510083036

PM7_Chemical_Potential_ev -0.089

PM7_Electronigativity_ev 0.089

PM7_Back_Donation_Energy_ev -0.843

PM7_Electrophilicity_ev 0.0011745255041518386

OPENEYE_Name 3-ethyl-5-(4-hydroxyphenyl)-2-oxo-1~{H}-imidazol-4-olate

SMILES c1cc(ccc1c2c(n(c(=O)[nH]2)CC)[O-])O

Canonical_SMILES CCn1c(=O)[nH]c(c1O)c1ccc(cc1)O

InChI 1/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,14-15H,2H2,1H3,(H,12,16)/p-1/fC11H11N2O3/h15h,12H/q-1

InChI_3D 1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,14-15H,2H2,1H3,(H,12,16)

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,9,7,8,12,13,16,14,15/E:(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCNNO-OOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;;s10;s8s9;s7s8s11;s7;d8;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s16;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;-1.2577,1.2606,0;-3.1699,1.8811,0;;1.3131,.9519,0;-.3065,.9519,0;.7786,-1.3965,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.1211,2.1897,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;.4851,-.9917,0;1.072,-1.8014,0;.3737,-1.69,0;1.9931,-.5163,0;1.8817,-1.2145,0;.4999,2.0426,0;-4.4925,1.855,0;

Duplicates ChEBI179268_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t1.sdf

Formula	C₁₁H₁₁N₂O₃
MW	219.22
InChIKey	GGEBKUVZBSOKNR-VYBCEDPJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.2745
PSA	78.25
MR	60.6037
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.93652
PM7_Total_Energy_ev	-2760.04053
PM7_Electronic_Energy_ev	-16094.54882
PM7_Dipole_Debye	3.89924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.461
PM7_LUMO_Energy_ev	3.283
PM7_COSMO_Area_square_ang	239.29
PM7_COSMO_Volue_cubic_ang	251.82
PM7_Electron_Affinity_ev	-3.283
PM7_Ionization_Energy_ev	3.461
PM7_Energy_Gap_ev	6.744
PM7_Global_Hardness_ev	3.372
PM7_Global_Softness_ev	0.29655990510083036
PM7_Chemical_Potential_ev	-0.089
PM7_Electronigativity_ev	0.089
PM7_Back_Donation_Energy_ev	-0.843
PM7_Electrophilicity_ev	0.0011745255041518386
OPENEYE_Name	3-ethyl-5-(4-hydroxyphenyl)-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1cc(ccc1c2c(n(c(=O)[nH]2)CC)[O-])O
Canonical_SMILES	CCn1c(=O)[nH]c(c1O)c1ccc(cc1)O
InChI	1/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,14-15H,2H2,1H3,(H,12,16)/p-1/fC11H11N2O3/h15h,12H/q-1
InChI_3D	1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,14-15H,2H2,1H3,(H,12,16)
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,9,7,8,12,13,16,14,15/E:(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCNNO-OOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5d7;;s10;s8s9;s7s8s11;s7;d8;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s16;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;-1.2577,1.2606,0;-3.1699,1.8811,0;;1.3131,.9519,0;-.3065,.9519,0;.7786,-1.3965,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.1211,2.1897,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;.4851,-.9917,0;1.072,-1.8014,0;.3737,-1.69,0;1.9931,-.5163,0;1.8817,-1.2145,0;.4999,2.0426,0;-4.4925,1.855,0;
Duplicates	ChEBI179268_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t1.sdf