CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01354 (1545)

Formula C₁₃H₁₈N₂O₃

MW 250.3

InChIKey PAZQYDJGLKSCSI-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

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 1.37

logP 2.2969

PSA 75.27

MR 74.0654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.74226

PM7_Total_Energy_ev -3099.3516

PM7_Electronic_Energy_ev -21955.64016

PM7_Dipole_Debye 1.82595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 256.84

PM7_COSMO_Volue_cubic_ang 302.67

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 2.9139940047316917

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

SMILES C1=C(CCCCC1)C2(C(=O)NC(=O)NC2=O)CC

Canonical_SMILES CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1

InChI 1/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)/f/h14-15H

InChI_3D 1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)

AuxInfo 1/1/N:12,13,8,10,6,9,1,7,2,3,4,5,11,14,15,16,17,18/E:(10,11)(14,15)(16,17)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;s7;s8s9;s2s3s4;;s11s12;s3s5;s4s5;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;/rC:.1086,-2.3656,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.0169,-3.3577,0;-1.5966,-1.7482,0;-.875,-3.8846,0;-2.138,-2.5958,0;-1.8196,-3.5474,0;;-2.7087,.475,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.5825,-2.2063,0;.4806,-3.3079,0;.1428,-3.8315,0;-2.0672,-1.5791,0;-1.5361,-1.2518,0;-.5246,-4.2413,0;-1.1443,-4.3059,0;-2.5645,-2.8569,0;-2.4882,-2.2389,0;-1.88,-4.0437,0;-2.3171,-3.5978,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB01354

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01354.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01354.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01354.sdf

Formula	C₁₃H₁₈N₂O₃
MW	250.3
InChIKey	PAZQYDJGLKSCSI-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
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	1.37
logP	2.2969
PSA	75.27
MR	74.0654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.74226
PM7_Total_Energy_ev	-3099.3516
PM7_Electronic_Energy_ev	-21955.64016
PM7_Dipole_Debye	1.82595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	256.84
PM7_COSMO_Volue_cubic_ang	302.67
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	2.9139940047316917
OPENEYE_Name	5-(cyclohepten-1-yl)-5-ethyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1=C(CCCCC1)C2(C(=O)NC(=O)NC2=O)CC
Canonical_SMILES	CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1
InChI	1/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)/f/h14-15H
InChI_3D	1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
AuxInfo	1/1/N:12,13,8,10,6,9,1,7,2,3,4,5,11,14,15,16,17,18/E:(10,11)(14,15)(16,17)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;s7;s8s9;s2s3s4;;s11s12;s3s5;s4s5;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;/rC:.1086,-2.3656,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.0169,-3.3577,0;-1.5966,-1.7482,0;-.875,-3.8846,0;-2.138,-2.5958,0;-1.8196,-3.5474,0;;-2.7087,.475,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.5825,-2.2063,0;.4806,-3.3079,0;.1428,-3.8315,0;-2.0672,-1.5791,0;-1.5361,-1.2518,0;-.5246,-4.2413,0;-1.1443,-4.3059,0;-2.5645,-2.8569,0;-2.4882,-2.2389,0;-1.88,-4.0437,0;-2.3171,-3.5978,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB01354
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01354.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01354.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01354.sdf