CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00754_s0_t0 (849)

Formula C₁₁H₁₂N₂O₂

MW 204.23

InChIKey SZQIFWWUIBRPBZ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

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 1.12

logP 1.5661

PSA 49.41

MR 62.8387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.80038

PM7_Total_Energy_ev -2476.28598

PM7_Electronic_Energy_ev -14914.94272

PM7_Dipole_Debye 2.16713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 228.5

PM7_COSMO_Volue_cubic_ang 247.56

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 9.584

PM7_Global_Hardness_ev 4.792

PM7_Global_Softness_ev 0.20868113522537562

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.198

PM7_Electrophilicity_ev 2.759854862270451

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

SMILES c1ccc(cc1)C2C(=O)N(C(=O)N2)CC

Canonical_SMILES CCN1C(=O)N[C@H](C1=O)c1ccccc1

InChI 1/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/f/h12H

InChI_3D 1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,9,7,8,12,13,14,15/E:(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;;s10;s8s9;s7s8s11;d7;d8;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s12;/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;.7786,-1.3965,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.4419,4.6385,0;-.9425,4.6439,0;-3.1926,3.3406,0;-.1874,3.3425,0;-2.4394,2.0381,0;-.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;

Duplicates DB00754_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00754_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00754_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00754_s0_t0.sdf

Formula	C₁₁H₁₂N₂O₂
MW	204.23
InChIKey	SZQIFWWUIBRPBZ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
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	1.12
logP	1.5661
PSA	49.41
MR	62.8387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.80038
PM7_Total_Energy_ev	-2476.28598
PM7_Electronic_Energy_ev	-14914.94272
PM7_Dipole_Debye	2.16713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	228.5
PM7_COSMO_Volue_cubic_ang	247.56
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	9.584
PM7_Global_Hardness_ev	4.792
PM7_Global_Softness_ev	0.20868113522537562
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.198
PM7_Electrophilicity_ev	2.759854862270451
OPENEYE_Name	(5~{S})-3-ethyl-5-phenyl-imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2C(=O)N(C(=O)N2)CC
Canonical_SMILES	CCN1C(=O)N[C@H](C1=O)c1ccccc1
InChI	1/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/f/h12H
InChI_3D	1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,9,7,8,12,13,14,15/E:(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;;s10;s8s9;s7s8s11;d7;d8;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s12;/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;.7786,-1.3965,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.4419,4.6385,0;-.9425,4.6439,0;-3.1926,3.3406,0;-.1874,3.3425,0;-2.4394,2.0381,0;-.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;
Duplicates	DB00754_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00754_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00754_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00754_s0_t0.sdf