CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13629_s0_t0 (11404)

Formula C₁₃H₁₆N₂O₂

MW 232.28

InChIKey REOJLIXKJWXUGB-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 4

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 2.21

logP 2.2646

PSA 49.41

MR 72.6217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.51857

PM7_Total_Energy_ev -2775.11886

PM7_Electronic_Energy_ev -17854.99469

PM7_Dipole_Debye 2.3369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 270.39

PM7_COSMO_Volue_cubic_ang 284.68

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.5274630786623824

OPENEYE_Name (4~{S})-4-butyl-1-phenyl-pyrazolidine-3,5-dione

SMILES c1ccc(cc1)N2C(=O)C(C(=O)N2)CCCC

Canonical_SMILES CCCC[C@H]1C(=O)NN(C1=O)c1ccccc1

InChI 1/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)/t11-/m0/s1

AuxInfo 1/1/N:10,12,13,1,2,3,4,5,11,6,9,7,8,14,15,16,17/E:(5,6)(7,8)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;;s9;s10;s11s12;s7;s6s8s14;d7;d8;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;;1.3056,-2.8802,0;.1037,-.9946,0;.311,-2.9838,0;.2073,-1.9892,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.4893,-.1031,0;1.2538,-2.3829,0;1.3574,-3.3775,0;1.8029,-2.8284,0;.601,-.9428,0;-.3936,-1.0464,0;-.1863,-3.0357,0;.3628,-3.4811,0;.7046,-1.9374,0;-.29,-2.0411,0;1.789,1.1056,0;

Duplicates DB13629_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13629_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13629_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13629_s0_t0.sdf

Formula	C₁₃H₁₆N₂O₂
MW	232.28
InChIKey	REOJLIXKJWXUGB-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	4
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	2.21
logP	2.2646
PSA	49.41
MR	72.6217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.51857
PM7_Total_Energy_ev	-2775.11886
PM7_Electronic_Energy_ev	-17854.99469
PM7_Dipole_Debye	2.3369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	270.39
PM7_COSMO_Volue_cubic_ang	284.68
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.5274630786623824
OPENEYE_Name	(4~{S})-4-butyl-1-phenyl-pyrazolidine-3,5-dione
SMILES	c1ccc(cc1)N2C(=O)C(C(=O)N2)CCCC
Canonical_SMILES	CCCC[C@H]1C(=O)NN(C1=O)c1ccccc1
InChI	1/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)/t11-/m0/s1
AuxInfo	1/1/N:10,12,13,1,2,3,4,5,11,6,9,7,8,14,15,16,17/E:(5,6)(7,8)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;;s9;s10;s11s12;s7;s6s8s14;d7;d8;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;;1.3056,-2.8802,0;.1037,-.9946,0;.311,-2.9838,0;.2073,-1.9892,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.4893,-.1031,0;1.2538,-2.3829,0;1.3574,-3.3775,0;1.8029,-2.8284,0;.601,-.9428,0;-.3936,-1.0464,0;-.1863,-3.0357,0;.3628,-3.4811,0;.7046,-1.9374,0;-.29,-2.0411,0;1.789,1.1056,0;
Duplicates	DB13629_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13629_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13629_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13629_s0_t0.sdf