CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07439 (6885)

Formula C₂₁H₂₂N₂O₆

MW 398.41

InChIKey CAWXCABXSPTFRN-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.3784

PSA 113.78

MR 106.901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.64086

PM7_Total_Energy_ev -5019.7587

PM7_Electronic_Energy_ev -41377.99342

PM7_Dipole_Debye 9.11964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 396.43

PM7_COSMO_Volue_cubic_ang 468.13

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.3670398490431475

OPENEYE_Name 5-[(3-benzyloxyphenyl)methyl]-6-hydroxy-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

SMILES c1ccc(cc1)COc2cccc(c2)Cc3c(n(c(=O)[nH]c3=O)COCCO)O

Canonical_SMILES OCCOCn1c(=O)[nH]c(=O)c(c1O)Cc1cccc(c1)OCc1ccccc1

InChI 1/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)/f/h22H

InChI_3D 1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,20,9,17,18,21,10,11,12,13,15,14,16,22,23,27,24,26,25,29,28/E:(2,3)(5,6)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;;s11s13;s10;;s19;;s15s16;s14s16s21;d15;d16;s14;s19;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-7.8095,-2.5197,0;-7.8152,-1.5196,0;-6.9435,-3.0197,0;-2.5939,-2.5074,0;-6.9461,-1.0146,0;-6.0744,-2.5147,0;-1.7307,-2.0024,0;-3.4659,-2.0073,0;-2.6026,-.5023,0;-6.0713,-1.5095,0;-1.7307,-1.0024,0;-3.4746,-1.0022,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.2067,-1.0071,0;.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;-.8675,1.5026,0;.8674,6.5126,0;-4.3421,-.5046,0;.8674,3.5126,0;-8.2418,-2.7709,0;-8.2493,-1.2715,0;-6.9428,-3.5197,0;-2.5918,-3.0074,0;-6.949,-.5146,0;-5.6414,-2.7647,0;-1.297,-2.2512,0;-3.8974,-2.2598,0;-2.6026,-.0023,0;-1.1159,-.0685,0;-.6147,-.9339,0;-5.4579,-.5748,0;-4.9555,-1.4394,0;.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;-1.2998,1.2513,0;.4344,6.7626,0;

Duplicates DB07439

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07439.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07439.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07439.sdf

Formula	C₂₁H₂₂N₂O₆
MW	398.41
InChIKey	CAWXCABXSPTFRN-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.3784
PSA	113.78
MR	106.901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.64086
PM7_Total_Energy_ev	-5019.7587
PM7_Electronic_Energy_ev	-41377.99342
PM7_Dipole_Debye	9.11964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	396.43
PM7_COSMO_Volue_cubic_ang	468.13
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.3670398490431475
OPENEYE_Name	5-[(3-benzyloxyphenyl)methyl]-6-hydroxy-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILES	c1ccc(cc1)COc2cccc(c2)Cc3c(n(c(=O)[nH]c3=O)COCCO)O
Canonical_SMILES	OCCOCn1c(=O)[nH]c(=O)c(c1O)Cc1cccc(c1)OCc1ccccc1
InChI	1/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)/f/h22H
InChI_3D	1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,20,9,17,18,21,10,11,12,13,15,14,16,22,23,27,24,26,25,29,28/E:(2,3)(5,6)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;;s11s13;s10;;s19;;s15s16;s14s16s21;d15;d16;s14;s19;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-7.8095,-2.5197,0;-7.8152,-1.5196,0;-6.9435,-3.0197,0;-2.5939,-2.5074,0;-6.9461,-1.0146,0;-6.0744,-2.5147,0;-1.7307,-2.0024,0;-3.4659,-2.0073,0;-2.6026,-.5023,0;-6.0713,-1.5095,0;-1.7307,-1.0024,0;-3.4746,-1.0022,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.2067,-1.0071,0;.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;-.8675,1.5026,0;.8674,6.5126,0;-4.3421,-.5046,0;.8674,3.5126,0;-8.2418,-2.7709,0;-8.2493,-1.2715,0;-6.9428,-3.5197,0;-2.5918,-3.0074,0;-6.949,-.5146,0;-5.6414,-2.7647,0;-1.297,-2.2512,0;-3.8974,-2.2598,0;-2.6026,-.0023,0;-1.1159,-.0685,0;-.6147,-.9339,0;-5.4579,-.5748,0;-4.9555,-1.4394,0;.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;-1.2998,1.2513,0;.4344,6.7626,0;
Duplicates	DB07439
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07439.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07439.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07439.sdf