CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186366 (100904)

Formula C₁₅H₁₂N₂O₄

MW 284.27

InChIKey GBLWJPOZRJSBFQ-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.8384

PSA 98.66

MR 81.5464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.84625

PM7_Total_Energy_ev -3557.81094

PM7_Electronic_Energy_ev -24037.69995

PM7_Dipole_Debye 1.93224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 283.25

PM7_COSMO_Volue_cubic_ang 316.88

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.712000439174352

OPENEYE_Name 5,5-bis(4-hydroxyphenyl)imidazolidine-2,4-dione

SMILES c1cc(ccc1C2(C(=O)NC(=O)N2)c3ccc(cc3)O)O

Canonical_SMILES O=C1NC(=O)NC1(c1ccc(cc1)O)c1ccc(cc1)O

InChI 1/C15H12N2O4/c18-11-5-1-9(2-6-11)15(13(20)16-14(21)17-15)10-3-7-12(19)8-4-10/h1-8,18-19H,(H2,16,17,20,21)/f/h16-17H

InChI_3D 1S/C15H12N2O4/c18-11-5-1-9(2-6-11)15(13(20)16-14(21)17-15)10-3-7-12(19)8-4-10/h1-8,18-19H,(H2,16,17,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,21,18,19/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13;s13s14;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s20;s21;/rC:-2.0079,-.7537,0;-2.7126,.8318,0;-2.1836,2.4619,0;-.6823,3.3315,0;-2.9265,-1.1619,0;-3.6312,.4235,0;-2.6875,3.3317,0;-1.1861,4.2013,0;-1.9057,.2411,0;-1.1836,2.4662,0;-3.7428,-.5754,0;-2.1913,4.2059,0;;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.6566,-.9816,0;-2.6925,5.0712,0;-1.6032,-1.0472,0;-2.6593,1.3289,0;-2.4324,2.0282,0;-.1823,3.3315,0;-2.9776,-1.6593,0;-4.0346,.7188,0;-3.1875,3.3296,0;-.9354,4.634,0;1.2948,-.4048,0;.4999,2.0426,0;-4.7091,-1.4788,0;-3.1925,5.0705,0;

Duplicates ChEBI186366

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186366.sdf

Formula	C₁₅H₁₂N₂O₄
MW	284.27
InChIKey	GBLWJPOZRJSBFQ-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.8384
PSA	98.66
MR	81.5464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.84625
PM7_Total_Energy_ev	-3557.81094
PM7_Electronic_Energy_ev	-24037.69995
PM7_Dipole_Debye	1.93224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	283.25
PM7_COSMO_Volue_cubic_ang	316.88
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.712000439174352
OPENEYE_Name	5,5-bis(4-hydroxyphenyl)imidazolidine-2,4-dione
SMILES	c1cc(ccc1C2(C(=O)NC(=O)N2)c3ccc(cc3)O)O
Canonical_SMILES	O=C1NC(=O)NC1(c1ccc(cc1)O)c1ccc(cc1)O
InChI	1/C15H12N2O4/c18-11-5-1-9(2-6-11)15(13(20)16-14(21)17-15)10-3-7-12(19)8-4-10/h1-8,18-19H,(H2,16,17,20,21)/f/h16-17H
InChI_3D	1S/C15H12N2O4/c18-11-5-1-9(2-6-11)15(13(20)16-14(21)17-15)10-3-7-12(19)8-4-10/h1-8,18-19H,(H2,16,17,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,21,18,19/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13;s13s14;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s20;s21;/rC:-2.0079,-.7537,0;-2.7126,.8318,0;-2.1836,2.4619,0;-.6823,3.3315,0;-2.9265,-1.1619,0;-3.6312,.4235,0;-2.6875,3.3317,0;-1.1861,4.2013,0;-1.9057,.2411,0;-1.1836,2.4662,0;-3.7428,-.5754,0;-2.1913,4.2059,0;;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.6566,-.9816,0;-2.6925,5.0712,0;-1.6032,-1.0472,0;-2.6593,1.3289,0;-2.4324,2.0282,0;-.1823,3.3315,0;-2.9776,-1.6593,0;-4.0346,.7188,0;-3.1875,3.3296,0;-.9354,4.634,0;1.2948,-.4048,0;.4999,2.0426,0;-4.7091,-1.4788,0;-3.1925,5.0705,0;
Duplicates	ChEBI186366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186366.sdf