CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13737 (11520)

Formula C₁₂H₁₆N₂O₃

MW 236.27

InChIKey WTYGAUXICFETTC-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.9068

PSA 75.27

MR 69.2584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.61337

PM7_Total_Energy_ev -2949.50031

PM7_Electronic_Energy_ev -19929.57172

PM7_Dipole_Debye 1.8374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 245.28

PM7_COSMO_Volue_cubic_ang 282.4

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 9.283

PM7_Global_Hardness_ev 4.6415

PM7_Global_Softness_ev 0.21544759237315522

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -1.160375

PM7_Electrophilicity_ev 2.930242405472369

OPENEYE_Name 5-(cyclohexen-1-yl)-5-ethyl-hexahydropyrimidine-2,4,6-trione

SMILES C1=C(CCCC1)C2(C(=O)NC(=O)NC2=O)CC

Canonical_SMILES CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O

InChI 1/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)/f/h13-14H

InChI_3D 1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)

AuxInfo 1/1/N:11,12,8,6,9,1,7,2,3,4,5,10,13,14,15,16,17/E:(9,10)(13,14)(15,16)/F:m/E:m/rA:33nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;s7s8;s2s3s4;;s10s11;s3s5;s4s5;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;/rC:-2.068,1.2412,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.0522,1.4182,0;-2.3702,-.4674,0;-3.6987,.6485,0;-3.361,-.2982,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7464,1.6241,0;-3.4848,1.6689,0;-2.88,1.8877,0;-1.9369,-.7168,0;-2.5396,-.9378,0;-4.1329,.4005,0;-4.0192,1.0324,0;-3.3603,-.7982,0;-3.8536,-.3838,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB13737

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13737.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13737.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13737.sdf

Formula	C₁₂H₁₆N₂O₃
MW	236.27
InChIKey	WTYGAUXICFETTC-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.9068
PSA	75.27
MR	69.2584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.61337
PM7_Total_Energy_ev	-2949.50031
PM7_Electronic_Energy_ev	-19929.57172
PM7_Dipole_Debye	1.8374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	245.28
PM7_COSMO_Volue_cubic_ang	282.4
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	9.283
PM7_Global_Hardness_ev	4.6415
PM7_Global_Softness_ev	0.21544759237315522
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-1.160375
PM7_Electrophilicity_ev	2.930242405472369
OPENEYE_Name	5-(cyclohexen-1-yl)-5-ethyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1=C(CCCC1)C2(C(=O)NC(=O)NC2=O)CC
Canonical_SMILES	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
InChI	1/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)/f/h13-14H
InChI_3D	1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
AuxInfo	1/1/N:11,12,8,6,9,1,7,2,3,4,5,10,13,14,15,16,17/E:(9,10)(13,14)(15,16)/F:m/E:m/rA:33nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;s7s8;s2s3s4;;s10s11;s3s5;s4s5;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;/rC:-2.068,1.2412,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.0522,1.4182,0;-2.3702,-.4674,0;-3.6987,.6485,0;-3.361,-.2982,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7464,1.6241,0;-3.4848,1.6689,0;-2.88,1.8877,0;-1.9369,-.7168,0;-2.5396,-.9378,0;-4.1329,.4005,0;-4.0192,1.0324,0;-3.3603,-.7982,0;-3.8536,-.3838,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB13737
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13737.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13737.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13737.sdf