CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179268_s0_t0 (95281)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey UUBDNHDPPHJUHB-XWKXFZRBNA-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 2

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 0.23

logP 1.2717

PSA 69.64

MR 64.8617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.35793

PM7_Total_Energy_ev -2771.71766

PM7_Electronic_Energy_ev -16665.8783

PM7_Dipole_Debye 1.61724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 238.08

PM7_COSMO_Volue_cubic_ang 258.41

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.6628994935192245

OPENEYE_Name (5~{S})-3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

SMILES c1cc(ccc1C2C(=O)N(C(=O)N2)CC)O

Canonical_SMILES CCN1C(=O)N[C@H](C1=O)c1ccc(cc1)O

InChI 1/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16)/f/h12H

InChI_3D 1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16)/t9-/m0/s1

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:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;;s10;s8s9;s7s8s11;d7;d8;s6;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;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;.7786,-1.3965,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-.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;-.7634,.7488,0;.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;-3.1925,5.0705,0;

Duplicates ChEBI179268_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t0.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	UUBDNHDPPHJUHB-XWKXFZRBNA-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	2
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	0.23
logP	1.2717
PSA	69.64
MR	64.8617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.35793
PM7_Total_Energy_ev	-2771.71766
PM7_Electronic_Energy_ev	-16665.8783
PM7_Dipole_Debye	1.61724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	238.08
PM7_COSMO_Volue_cubic_ang	258.41
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.6628994935192245
OPENEYE_Name	(5~{S})-3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione
SMILES	c1cc(ccc1C2C(=O)N(C(=O)N2)CC)O
Canonical_SMILES	CCN1C(=O)N[C@H](C1=O)c1ccc(cc1)O
InChI	1/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16)/f/h12H
InChI_3D	1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16)/t9-/m0/s1
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:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7;;s10;s8s9;s7s8s11;d7;d8;s6;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;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;.7786,-1.3965,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-.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;-.7634,.7488,0;.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;-3.1925,5.0705,0;
Duplicates	ChEBI179268_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179268_s0_t0.sdf