CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07820 (7313)

Formula C₁₉H₂₆N₂O₃

MW 330.43

InChIKey NVGVZWUORYLPAL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

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 3.13

logP 2.8616

PSA 64.09

MR 97.2487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.58999

PM7_Total_Energy_ev -3944.20326

PM7_Electronic_Energy_ev -32646.03578

PM7_Dipole_Debye 6.44055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 357.35

PM7_COSMO_Volue_cubic_ang 423.25

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 2.477862607699858

OPENEYE_Name 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione

SMILES c1c(cc(cc1C)Cc2c(c(=O)[nH]c(=O)n2COCC)C(C)C)C

Canonical_SMILES CCOCn1c(=O)[nH]c(=O)c(c1Cc1cc(C)cc(c1)C)C(C)C

InChI 1/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)/f/h20H

InChI_3D 1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)

AuxInfo 1/1/N:13,14,15,11,12,17,1,2,3,16,18,19,4,5,6,8,7,9,10,20,21,22,23,24/E:(2,3)(4,5)(8,9)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;;s4;s5;;;;s6s8;s13;;s7s14s15;s9s10;s8s10s18;d9;d10;s17s18;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-2.6157,3.5053,0;-3.4789,2.0002,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.6201,4.5053,0;-4.3442,1.499,0;.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;-1.3122,3.2577,0;-2.607,1.0001,0;-3.1201,4.5031,0;-2.6223,5.0053,0;-2.1201,4.5074,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;.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 DB07820

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07820.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07820.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07820.sdf

Formula	C₁₉H₂₆N₂O₃
MW	330.43
InChIKey	NVGVZWUORYLPAL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
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	3.13
logP	2.8616
PSA	64.09
MR	97.2487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.58999
PM7_Total_Energy_ev	-3944.20326
PM7_Electronic_Energy_ev	-32646.03578
PM7_Dipole_Debye	6.44055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	357.35
PM7_COSMO_Volue_cubic_ang	423.25
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	2.477862607699858
OPENEYE_Name	6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione
SMILES	c1c(cc(cc1C)Cc2c(c(=O)[nH]c(=O)n2COCC)C(C)C)C
Canonical_SMILES	CCOCn1c(=O)[nH]c(=O)c(c1Cc1cc(C)cc(c1)C)C(C)C
InChI	1/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)/f/h20H
InChI_3D	1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)
AuxInfo	1/1/N:13,14,15,11,12,17,1,2,3,16,18,19,4,5,6,8,7,9,10,20,21,22,23,24/E:(2,3)(4,5)(8,9)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;;s4;s5;;;;s6s8;s13;;s7s14s15;s9s10;s8s10s18;d9;d10;s17s18;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-2.6157,3.5053,0;-3.4789,2.0002,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.6201,4.5053,0;-4.3442,1.499,0;.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;-1.3122,3.2577,0;-2.607,1.0001,0;-3.1201,4.5031,0;-2.6223,5.0053,0;-2.1201,4.5074,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;.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	DB07820
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07820.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07820.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07820.sdf