CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07437 (6884)

Formula C₁₄H₁₆N₂O₄

MW 276.29

InChIKey SPJAGILXQBHHSZ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 0.0938

PSA 84.32

MR 73.8985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.10228

PM7_Total_Energy_ev -3489.11228

PM7_Electronic_Energy_ev -23144.20666

PM7_Dipole_Debye 5.88205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 303.64

PM7_COSMO_Volue_cubic_ang 324.65

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 2.592320088845015

OPENEYE_Name 5-benzyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

SMILES c1ccc(cc1)Cc2cn(c(=O)[nH]c2=O)COCCO

Canonical_SMILES OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O

InChI 1/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)/f/h15H

InChI_3D 1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)

AuxInfo 1/1/N:1,2,3,4,5,12,13,11,7,14,6,8,9,10,15,16,19,17,18,20/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;s6s8;;s12;;s9s10;s7s10s14;d9;d10;s12;s13s14;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;-1.7307,-1.0024,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;-2.607,-.0062,0;-1.3026,-2.2582,0;-.4337,1.2538,0;-1.1159,-.0685,0;-.6147,-.9339,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;

Duplicates DB07437

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07437.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07437.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07437.sdf

Formula	C₁₄H₁₆N₂O₄
MW	276.29
InChIKey	SPJAGILXQBHHSZ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	0.0938
PSA	84.32
MR	73.8985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.10228
PM7_Total_Energy_ev	-3489.11228
PM7_Electronic_Energy_ev	-23144.20666
PM7_Dipole_Debye	5.88205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	303.64
PM7_COSMO_Volue_cubic_ang	324.65
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	2.592320088845015
OPENEYE_Name	5-benzyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Cc2cn(c(=O)[nH]c2=O)COCCO
Canonical_SMILES	OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O
InChI	1/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)/f/h15H
InChI_3D	1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)
AuxInfo	1/1/N:1,2,3,4,5,12,13,11,7,14,6,8,9,10,15,16,19,17,18,20/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;s6s8;;s12;;s9s10;s7s10s14;d9;d10;s12;s13s14;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;-1.7307,-1.0024,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;-2.607,-.0062,0;-1.3026,-2.2582,0;-.4337,1.2538,0;-1.1159,-.0685,0;-.6147,-.9339,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;
Duplicates	DB07437
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07437.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07437.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07437.sdf