CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06873 (6194)

Formula C₂₁H₂₂N₂O₅

MW 382.42

InChIKey CSXNPJKDZKLDET-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.6728

PSA 93.55

MR 104.878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.21084

PM7_Total_Energy_ev -4724.69106

PM7_Electronic_Energy_ev -38564.39343

PM7_Dipole_Debye 6.4988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 384.19

PM7_COSMO_Volue_cubic_ang 462.66

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.5260495877502946

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

SMILES c1ccc(cc1)COc2cccc(c2)Cc3cn(c(=O)[nH]c3=O)COCCO

Canonical_SMILES OCCOCn1cc(Cc2cccc(c2)OCc2ccccc2)c(=O)[nH]c1=O

InChI 1/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)/f/h22H

InChI_3D 1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,20,17,9,13,18,21,10,11,14,12,15,16,22,23,26,24,25,28,27/E:(2,3)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s14;;s11s14;s10;;s19;;s15s16;s13s16s21;d15;d16;s19;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/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;.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;-.4337,1.2538,0;-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;.4344,6.7626,0;

Duplicates DB06873

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06873.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06873.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06873.sdf

Formula	C₂₁H₂₂N₂O₅
MW	382.42
InChIKey	CSXNPJKDZKLDET-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.6728
PSA	93.55
MR	104.878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.21084
PM7_Total_Energy_ev	-4724.69106
PM7_Electronic_Energy_ev	-38564.39343
PM7_Dipole_Debye	6.4988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	384.19
PM7_COSMO_Volue_cubic_ang	462.66
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.5260495877502946
OPENEYE_Name	5-[(3-benzyloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILES	c1ccc(cc1)COc2cccc(c2)Cc3cn(c(=O)[nH]c3=O)COCCO
Canonical_SMILES	OCCOCn1cc(Cc2cccc(c2)OCc2ccccc2)c(=O)[nH]c1=O
InChI	1/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)/f/h22H
InChI_3D	1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,20,17,9,13,18,21,10,11,14,12,15,16,22,23,26,24,25,28,27/E:(2,3)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s14;;s11s14;s10;;s19;;s15s16;s13s16s21;d15;d16;s19;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/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;.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;-.4337,1.2538,0;-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;.4344,6.7626,0;
Duplicates	DB06873
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06873.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06873.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06873.sdf