CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00463 (480)

Formula C₉H₁₄N₂O₃

MW 198.22

InChIKey FWJKNZONDWOGMI-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.7677

PSA 66.48

MR 57.5197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.68865

PM7_Total_Energy_ev -2554.22521

PM7_Electronic_Energy_ev -15640.55295

PM7_Dipole_Debye 1.85726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.644

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 213.04

PM7_COSMO_Volue_cubic_ang 236.67

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 10.644

PM7_Energy_Gap_ev 10.106

PM7_Global_Hardness_ev 5.053

PM7_Global_Softness_ev 0.19790223629527012

PM7_Chemical_Potential_ev -5.591

PM7_Electronigativity_ev 5.591

PM7_Back_Donation_Energy_ev -1.26325

PM7_Electrophilicity_ev 3.093140807441124

OPENEYE_Name 5,5-diethyl-1-methyl-hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)N(C(=O)N1)C)(CC)CC

Canonical_SMILES CCC1(CC)C(=O)NC(=O)N(C1=O)C

InChI 1/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)/f/h10H

InChI_3D 1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)

AuxInfo 1/1/N:5,6,7,8,9,1,2,3,4,10,11,12,13,14/E:(1,2)(4,5)/F:m/E:m/rA:28nCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s4s6;s1s3;s2s3s7;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-2.7087,.475,0;2.6001,-.5012,0;-.5955,-1.6456,0;-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;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;

Duplicates DB00463

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00463.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00463.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00463.sdf

Formula	C₉H₁₄N₂O₃
MW	198.22
InChIKey	FWJKNZONDWOGMI-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.7677
PSA	66.48
MR	57.5197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.68865
PM7_Total_Energy_ev	-2554.22521
PM7_Electronic_Energy_ev	-15640.55295
PM7_Dipole_Debye	1.85726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.644
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	213.04
PM7_COSMO_Volue_cubic_ang	236.67
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	10.644
PM7_Energy_Gap_ev	10.106
PM7_Global_Hardness_ev	5.053
PM7_Global_Softness_ev	0.19790223629527012
PM7_Chemical_Potential_ev	-5.591
PM7_Electronigativity_ev	5.591
PM7_Back_Donation_Energy_ev	-1.26325
PM7_Electrophilicity_ev	3.093140807441124
OPENEYE_Name	5,5-diethyl-1-methyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)N(C(=O)N1)C)(CC)CC
Canonical_SMILES	CCC1(CC)C(=O)NC(=O)N(C1=O)C
InChI	1/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)/f/h10H
InChI_3D	1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
AuxInfo	1/1/N:5,6,7,8,9,1,2,3,4,10,11,12,13,14/E:(1,2)(4,5)/F:m/E:m/rA:28nCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s4s6;s1s3;s2s3s7;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-2.7087,.475,0;2.6001,-.5012,0;-.5955,-1.6456,0;-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;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;
Duplicates	DB00463
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00463.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00463.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00463.sdf