CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193847_s0 (107171)

Formula C₁₅H₁₂N₂O₄

MW 284.27

InChIKey WWEKVOUOQUHVHS-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 1

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 0.64

logP 1.8384

PSA 98.66

MR 81.5464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.37134

PM7_Total_Energy_ev -3557.51909

PM7_Electronic_Energy_ev -24276.07497

PM7_Dipole_Debye 2.66292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 282.74

PM7_COSMO_Volue_cubic_ang 316.75

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.6855798647242457

OPENEYE_Name (5~{S})-5-(3,4-dihydroxyphenyl)-5-phenyl-imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccc(c(c3)O)O

Canonical_SMILES O=C1NC(=O)[C@](N1)(c1ccccc1)c1ccc(c(c1)O)O

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

InChI_3D 1S/C15H12N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,18-19H,(H2,16,17,20,21)/t15-/m0/s1

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:(2,3)(4,5)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9s10s13;s13s14;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s20;s21;/rC:-3.7428,-.5754,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-2.7219,.8276,0;-2.0172,-.7578,0;-2.1837,2.4663,0;-2.6886,3.3294,0;-.6835,3.3382,0;-1.9057,.2411,0;-1.1836,2.4662,0;-2.1885,4.2014,0;-1.1834,4.2102,0;;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.6935,5.0645,0;-.6859,5.0776,0;-4.1997,-.7785,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-2.4324,2.0325,0;-3.1886,3.3273,0;-.1835,3.3381,0;1.2948,-.4048,0;.4999,2.0426,0;-3.1935,5.0616,0;-.9371,5.5099,0;

Duplicates ChEBI193847_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193847_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193847_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193847_s0.sdf

Formula	C₁₅H₁₂N₂O₄
MW	284.27
InChIKey	WWEKVOUOQUHVHS-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	1
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	0.64
logP	1.8384
PSA	98.66
MR	81.5464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.37134
PM7_Total_Energy_ev	-3557.51909
PM7_Electronic_Energy_ev	-24276.07497
PM7_Dipole_Debye	2.66292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	282.74
PM7_COSMO_Volue_cubic_ang	316.75
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.6855798647242457
OPENEYE_Name	(5~{S})-5-(3,4-dihydroxyphenyl)-5-phenyl-imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccc(c(c3)O)O
Canonical_SMILES	O=C1NC(=O)[C@](N1)(c1ccccc1)c1ccc(c(c1)O)O
InChI	1/C15H12N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,18-19H,(H2,16,17,20,21)/f/h16-17H
InChI_3D	1S/C15H12N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,18-19H,(H2,16,17,20,21)/t15-/m0/s1
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:(2,3)(4,5)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9s10s13;s13s14;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s20;s21;/rC:-3.7428,-.5754,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-2.7219,.8276,0;-2.0172,-.7578,0;-2.1837,2.4663,0;-2.6886,3.3294,0;-.6835,3.3382,0;-1.9057,.2411,0;-1.1836,2.4662,0;-2.1885,4.2014,0;-1.1834,4.2102,0;;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.6935,5.0645,0;-.6859,5.0776,0;-4.1997,-.7785,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-2.4324,2.0325,0;-3.1886,3.3273,0;-.1835,3.3381,0;1.2948,-.4048,0;.4999,2.0426,0;-3.1935,5.0616,0;-.9371,5.5099,0;
Duplicates	ChEBI193847_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193847_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193847_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193847_s0.sdf