CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00532_s0 (563)

Formula C₁₂H₁₄N₂O₂

MW 218.25

InChIKey GMHKMTDVRCWUDX-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.7402

PSA 49.41

MR 67.5287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.36446

PM7_Total_Energy_ev -2626.18366

PM7_Electronic_Energy_ev -16981.05336

PM7_Dipole_Debye 2.50842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.871

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 241.35

PM7_COSMO_Volue_cubic_ang 267.42

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.871

PM7_Energy_Gap_ev 9.658

PM7_Global_Hardness_ev 4.829

PM7_Global_Softness_ev 0.2070822116380203

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.20725

PM7_Electrophilicity_ev 2.6321975564299027

OPENEYE_Name (5~{R})-5-ethyl-3-methyl-5-phenyl-imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2(C(=O)N(C(=O)N2)C)CC

Canonical_SMILES CC[C@@]1(NC(=O)N(C1=O)C)c1ccccc1

InChI 1/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/f/h13H

InChI_3D 1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,3,4,5,6,7,8,9,13,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:30cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;;;s9s10;s8s9;s7s8s11;d7;d8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-2.1913,4.2059,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.1836,2.4662,0;;1.3131,.9519,0;-.3065,.9519,0;-2.1341,.1396,0;1.5883,-.8097,0;-1.2203,.5457,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.4419,4.6385,0;-.9425,4.6439,0;-3.1926,3.3406,0;-.1874,3.3425,0;-2.4394,2.0381,0;-2.3372,.5965,0;-1.931,-.3173,0;-2.591,-.0635,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-1.4234,1.0026,0;-1.0172,.0888,0;.4999,2.0426,0;

Duplicates DB00532_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00532_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00532_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00532_s0.sdf

Formula	C₁₂H₁₄N₂O₂
MW	218.25
InChIKey	GMHKMTDVRCWUDX-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.7402
PSA	49.41
MR	67.5287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.36446
PM7_Total_Energy_ev	-2626.18366
PM7_Electronic_Energy_ev	-16981.05336
PM7_Dipole_Debye	2.50842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.871
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	241.35
PM7_COSMO_Volue_cubic_ang	267.42
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.871
PM7_Energy_Gap_ev	9.658
PM7_Global_Hardness_ev	4.829
PM7_Global_Softness_ev	0.2070822116380203
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.20725
PM7_Electrophilicity_ev	2.6321975564299027
OPENEYE_Name	(5~{R})-5-ethyl-3-methyl-5-phenyl-imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2(C(=O)N(C(=O)N2)C)CC
Canonical_SMILES	CC[C@@]1(NC(=O)N(C1=O)C)c1ccccc1
InChI	1/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/f/h13H
InChI_3D	1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,3,4,5,6,7,8,9,13,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:30cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;;;s9s10;s8s9;s7s8s11;d7;d8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-2.1913,4.2059,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.1836,2.4662,0;;1.3131,.9519,0;-.3065,.9519,0;-2.1341,.1396,0;1.5883,-.8097,0;-1.2203,.5457,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.4419,4.6385,0;-.9425,4.6439,0;-3.1926,3.3406,0;-.1874,3.3425,0;-2.4394,2.0381,0;-2.3372,.5965,0;-1.931,-.3173,0;-2.591,-.0635,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-1.4234,1.0026,0;-1.0172,.0888,0;.4999,2.0426,0;
Duplicates	DB00532_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00532_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00532_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00532_s0.sdf