CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00252 (203)

Formula C₁₅H₁₂N₂O₂

MW 252.27

InChIKey CXOFVDLJLONNDW-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.4272

PSA 58.2

MR 77.5004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.71688

PM7_Total_Energy_ev -2966.94721

PM7_Electronic_Energy_ev -20092.27387

PM7_Dipole_Debye 3.34413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 264.04

PM7_COSMO_Volue_cubic_ang 295.5

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 2.7682795959912307

OPENEYE_Name 5,5-diphenylimidazolidine-2,4-dione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccccc3

Canonical_SMILES O=C1NC(=O)NC1(c1ccccc1)c1ccccc1

InChI 1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/f/h16-17H

InChI_3D 1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s12s13;s13s14;s14s15;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;/rC:-3.7428,-.5754,0;-2.1913,4.2059,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-2.7219,.8276,0;-2.0172,-.7578,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.9057,.2411,0;-1.1836,2.4662,0;;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.1997,-.7785,0;-2.4419,4.6385,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-.9425,4.6439,0;-3.1926,3.3406,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-.1874,3.3425,0;-2.4394,2.0381,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates DB00252

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00252.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00252.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00252.sdf

Formula	C₁₅H₁₂N₂O₂
MW	252.27
InChIKey	CXOFVDLJLONNDW-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.4272
PSA	58.2
MR	77.5004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.71688
PM7_Total_Energy_ev	-2966.94721
PM7_Electronic_Energy_ev	-20092.27387
PM7_Dipole_Debye	3.34413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	264.04
PM7_COSMO_Volue_cubic_ang	295.5
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	2.7682795959912307
OPENEYE_Name	5,5-diphenylimidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccccc3
Canonical_SMILES	O=C1NC(=O)NC1(c1ccccc1)c1ccccc1
InChI	1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/f/h16-17H
InChI_3D	1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s12s13;s13s14;s14s15;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;/rC:-3.7428,-.5754,0;-2.1913,4.2059,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-2.7219,.8276,0;-2.0172,-.7578,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.9057,.2411,0;-1.1836,2.4662,0;;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.1997,-.7785,0;-2.4419,4.6385,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-.9425,4.6439,0;-3.1926,3.3406,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-.1874,3.3425,0;-2.4394,2.0381,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	DB00252
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00252.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00252.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00252.sdf