CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11654 (9354)

Formula C₂₀H₂₀N₂O₅

MW 368.39

InChIKey RRFBTKHQZRCRSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 1.8471

PSA 76.15

MR 104.094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.50602

PM7_Total_Energy_ev -4574.29146

PM7_Electronic_Energy_ev -38147.00766

PM7_Dipole_Debye 2.87929

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 363.48

PM7_COSMO_Volue_cubic_ang 433.2

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.7090555675909878

OPENEYE_Name 1,3-bis(methoxymethyl)-5,5-diphenyl-hexahydropyrimidine-2,4,6-trione

SMILES c1ccc(cc1)C2(C(=O)N(C(=O)N(C2=O)COC)COC)c3ccccc3

Canonical_SMILES COCN1C(=O)N(COC)C(=O)C(C1=O)(c1ccccc1)c1ccccc1

InChI 1/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3

InChI_3D 1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,14,15,16,21,22,23,24,25,26,27/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11s12s13s14;;;;;s13s15s19;s14s15s20;d13;d14;d15;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-1.2796,-3.536,0;-3.7039,.6496,0;-1.9261,-2.773,0;-.2946,-3.3634,0;-3.064,1.4181,0;-3.3637,-.2908,0;-1.584,-1.8278,0;.0475,-2.4182,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-.5955,-1.6456,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,3.5126,0;3.4655,-1.0024,0;-1.4498,-4.0061,0;-4.1964,.7359,0;-2.4182,-2.8614,0;.027,-3.7463,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.9072,-1.4463,0;.54,-2.3319,0;-1.754,1.6287,0;-2.2036,-.9347,0;.3674,4.5126,0;1.3674,4.5126,0;.8674,5.0126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;4.7635,-1.7542,0;.3674,2.5126,0;1.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;

Duplicates DB11654

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11654.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11654.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11654.sdf

Formula	C₂₀H₂₀N₂O₅
MW	368.39
InChIKey	RRFBTKHQZRCRSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	1.8471
PSA	76.15
MR	104.094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.50602
PM7_Total_Energy_ev	-4574.29146
PM7_Electronic_Energy_ev	-38147.00766
PM7_Dipole_Debye	2.87929
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	363.48
PM7_COSMO_Volue_cubic_ang	433.2
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.7090555675909878
OPENEYE_Name	1,3-bis(methoxymethyl)-5,5-diphenyl-hexahydropyrimidine-2,4,6-trione
SMILES	c1ccc(cc1)C2(C(=O)N(C(=O)N(C2=O)COC)COC)c3ccccc3
Canonical_SMILES	COCN1C(=O)N(COC)C(=O)C(C1=O)(c1ccccc1)c1ccccc1
InChI	1/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3
InChI_3D	1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,14,15,16,21,22,23,24,25,26,27/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11s12s13s14;;;;;s13s15s19;s14s15s20;d13;d14;d15;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-1.2796,-3.536,0;-3.7039,.6496,0;-1.9261,-2.773,0;-.2946,-3.3634,0;-3.064,1.4181,0;-3.3637,-.2908,0;-1.584,-1.8278,0;.0475,-2.4182,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-.5955,-1.6456,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,3.5126,0;3.4655,-1.0024,0;-1.4498,-4.0061,0;-4.1964,.7359,0;-2.4182,-2.8614,0;.027,-3.7463,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.9072,-1.4463,0;.54,-2.3319,0;-1.754,1.6287,0;-2.2036,-.9347,0;.3674,4.5126,0;1.3674,4.5126,0;.8674,5.0126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;4.7635,-1.7542,0;.3674,2.5126,0;1.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;
Duplicates	DB11654
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11654.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11654.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11654.sdf