CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190944 (104813)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey LZFIVJCLUUNXKT-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.4945

PSA 78.43

MR 64.6504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.74973

PM7_Total_Energy_ev -2771.83842

PM7_Electronic_Energy_ev -16921.16275

PM7_Dipole_Debye 3.21466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 233.36

PM7_COSMO_Volue_cubic_ang 256.12

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 9.217

PM7_Global_Hardness_ev 4.6085

PM7_Global_Softness_ev 0.21699034392969513

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -1.152125

PM7_Electrophilicity_ev 2.630015433438212

OPENEYE_Name (5~{S})-5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

SMILES c1cc(ccc1C2(C(=O)NC(=O)N2)CC)O

Canonical_SMILES CC[C@]1(NC(=O)NC1=O)c1ccc(cc1)O

InChI 1/C11H12N2O3/c1-2-11(9(15)12-10(16)13-11)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13,15,16)/f/h12-13H

InChI_3D 1S/C11H12N2O3/c1-2-11(9(15)12-10(16)13-11)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13,15,16)/t11-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,7,8,9,12,13,16,14,15/E:(3,4)(5,6)/F:m/E:m/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;;s9s10;s7s8;s8s9;d7;d8;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s13;s16;/rC:-2.1836,2.4619,0;-.6823,3.3315,0;-2.6875,3.3317,0;-1.1861,4.2013,0;-1.1836,2.4662,0;-2.1913,4.2059,0;;1.3131,.9519,0;-.3065,.9519,0;-2.1341,.1396,0;-1.2203,.5457,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.6925,5.0712,0;-2.4324,2.0282,0;-.1823,3.3315,0;-3.1875,3.3296,0;-.9354,4.634,0;-2.3372,.5965,0;-1.931,-.3173,0;-2.591,-.0635,0;-1.4234,1.0026,0;-1.0172,.0888,0;1.2948,-.4048,0;.4999,2.0426,0;-3.1925,5.0705,0;

Duplicates ChEBI190944

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190944.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	LZFIVJCLUUNXKT-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.4945
PSA	78.43
MR	64.6504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.74973
PM7_Total_Energy_ev	-2771.83842
PM7_Electronic_Energy_ev	-16921.16275
PM7_Dipole_Debye	3.21466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	233.36
PM7_COSMO_Volue_cubic_ang	256.12
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	9.217
PM7_Global_Hardness_ev	4.6085
PM7_Global_Softness_ev	0.21699034392969513
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-1.152125
PM7_Electrophilicity_ev	2.630015433438212
OPENEYE_Name	(5~{S})-5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione
SMILES	c1cc(ccc1C2(C(=O)NC(=O)N2)CC)O
Canonical_SMILES	CC[C@]1(NC(=O)NC1=O)c1ccc(cc1)O
InChI	1/C11H12N2O3/c1-2-11(9(15)12-10(16)13-11)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13,15,16)/f/h12-13H
InChI_3D	1S/C11H12N2O3/c1-2-11(9(15)12-10(16)13-11)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13,15,16)/t11-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,7,8,9,12,13,16,14,15/E:(3,4)(5,6)/F:m/E:m/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;;s9s10;s7s8;s8s9;d7;d8;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s13;s16;/rC:-2.1836,2.4619,0;-.6823,3.3315,0;-2.6875,3.3317,0;-1.1861,4.2013,0;-1.1836,2.4662,0;-2.1913,4.2059,0;;1.3131,.9519,0;-.3065,.9519,0;-2.1341,.1396,0;-1.2203,.5457,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.6925,5.0712,0;-2.4324,2.0282,0;-.1823,3.3315,0;-3.1875,3.3296,0;-.9354,4.634,0;-2.3372,.5965,0;-1.931,-.3173,0;-2.591,-.0635,0;-1.4234,1.0026,0;-1.0172,.0888,0;1.2948,-.4048,0;.4999,2.0426,0;-3.1925,5.0705,0;
Duplicates	ChEBI190944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190944.sdf