CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08188 (7757)

Formula C₁₇H₂₂N₂O₃

MW 302.37

InChIKey MLILORUFDVLTSP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.2448

PSA 64.09

MR 87.3167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.53998

PM7_Total_Energy_ev -3643.88893

PM7_Electronic_Energy_ev -28333.14172

PM7_Dipole_Debye 5.95757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 322.34

PM7_COSMO_Volue_cubic_ang 379.73

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.5495478479353286

OPENEYE_Name 6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione

SMILES c1ccc(cc1)Cc2c(c(=O)[nH]c(=O)n2COCC)C(C)C

Canonical_SMILES CCOCn1c(=O)[nH]c(=O)c(c1Cc1ccccc1)C(C)C

InChI 1/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)/f/h18H

InChI_3D 1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)

AuxInfo 1/1/N:11,12,13,15,1,2,3,4,5,14,16,17,6,8,7,9,10,18,19,20,21,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s6s8;s11;;s7s12s13;s9s10;s8s10s16;d9;d10;s15s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-3.4789,3.0003,0;-2.6157,3.5053,0;-3.4789,2.0002,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,5.5126,0;-1.0131,-1.7424,0;-2.3797,-1.3783,0;-.8675,1.5026,0;.8674,4.5126,0;.8674,2.5126,0;-1.5143,-.8771,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,3.5126,0;-3.9126,3.249,0;-2.6179,4.0053,0;-3.9116,1.7496,0;-1.3122,3.2577,0;-2.607,1.0001,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;-.5805,-1.4918,0;-1.4458,-1.993,0;-.7625,-2.1751,0;-2.1291,-1.811,0;-2.6303,-.9456,0;-2.8123,-1.6289,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.7649,-.4444,0;2.1675,-.2506,0;

Duplicates DB08188

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08188.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08188.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08188.sdf

Formula	C₁₇H₂₂N₂O₃
MW	302.37
InChIKey	MLILORUFDVLTSP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.2448
PSA	64.09
MR	87.3167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.53998
PM7_Total_Energy_ev	-3643.88893
PM7_Electronic_Energy_ev	-28333.14172
PM7_Dipole_Debye	5.95757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	322.34
PM7_COSMO_Volue_cubic_ang	379.73
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.5495478479353286
OPENEYE_Name	6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Cc2c(c(=O)[nH]c(=O)n2COCC)C(C)C
Canonical_SMILES	CCOCn1c(=O)[nH]c(=O)c(c1Cc1ccccc1)C(C)C
InChI	1/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)/f/h18H
InChI_3D	1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
AuxInfo	1/1/N:11,12,13,15,1,2,3,4,5,14,16,17,6,8,7,9,10,18,19,20,21,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s6s8;s11;;s7s12s13;s9s10;s8s10s16;d9;d10;s15s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-3.4789,3.0003,0;-2.6157,3.5053,0;-3.4789,2.0002,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,5.5126,0;-1.0131,-1.7424,0;-2.3797,-1.3783,0;-.8675,1.5026,0;.8674,4.5126,0;.8674,2.5126,0;-1.5143,-.8771,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,3.5126,0;-3.9126,3.249,0;-2.6179,4.0053,0;-3.9116,1.7496,0;-1.3122,3.2577,0;-2.607,1.0001,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;-.5805,-1.4918,0;-1.4458,-1.993,0;-.7625,-2.1751,0;-2.1291,-1.811,0;-2.6303,-.9456,0;-2.8123,-1.6289,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.7649,-.4444,0;2.1675,-.2506,0;
Duplicates	DB08188
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08188.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08188.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08188.sdf