CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07117_p0 (6482)

Formula C₂₄H₂₂N₆O₄

MW 458.48

InChIKey FMKQJGOROFNCGM-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.3129

PSA 116.76

MR 135.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.58947

PM7_Total_Energy_ev -5541.78983

PM7_Electronic_Energy_ev -49405.86474

PM7_Dipole_Debye 2.57009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 436.72

PM7_COSMO_Volue_cubic_ang 522.45

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.0569352937507794

OPENEYE_Name 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)hexahydropyrimidine-2,4,6-trione

SMILES c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1

InChI 1/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)/f/h27-28H

InChI_3D 1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)

AuxInfo 1/1/N:1,2,3,10,6,7,4,5,8,9,11,12,20,21,22,23,13,14,15,17,18,16,19,24,25,26,27,28,29,30,31,32,33,34/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(25,26)(27,28)(31,32)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s10;s4d5;d6s7;s8d9;;;;;;;s20;s21;s13s17s18;s11d16;d12s16;s17s19;s18s19;s16s20s21;s22s23s24;d17;d18;d19;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:5.0607,-3.9791,0;4.7177,-3.0397,0;6.0446,-4.1576,0;7.4444,1.5549,0;5.8129,.9647,0;5.3654,-2.2709,0;6.6923,-3.3888,0;7.7864,.6097,0;6.1548,.0195,0;;0,1.0051,0;.8674,-.4976,0;6.4594,1.7276,0;6.3559,-2.4416,0;7.1433,-.1629,0;1.7348,1.0051,0;5.221,4.1457,0;6.8491,3.5459,0;6.5542,5.2557,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;5.8641,3.3733,0;.8674,1.5126,0;1.7348,0,0;5.5628,5.0907,0;7.1973,4.4833,0;2.6023,1.5026,0;4.346,2.5027,0;4.236,3.9729,0;7.489,2.7774,0;6.9025,6.1931,0;7.4835,-1.1032,0;4.7385,-4.3615,0;4.2254,-2.9526,0;6.214,-4.628,0;7.766,1.9378,0;5.3208,1.0532,0;5.1939,-1.8013,0;7.1843,-3.478,0;8.2788,.5233,0;5.8315,-.362,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;5.2429,5.475,0;7.6901,4.5676,0;

Duplicates DB07117_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p0.sdf

Formula	C₂₄H₂₂N₆O₄
MW	458.48
InChIKey	FMKQJGOROFNCGM-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.3129
PSA	116.76
MR	135.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.58947
PM7_Total_Energy_ev	-5541.78983
PM7_Electronic_Energy_ev	-49405.86474
PM7_Dipole_Debye	2.57009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	436.72
PM7_COSMO_Volue_cubic_ang	522.45
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.0569352937507794
OPENEYE_Name	5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)hexahydropyrimidine-2,4,6-trione
SMILES	c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1
InChI	1/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)/f/h27-28H
InChI_3D	1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
AuxInfo	1/1/N:1,2,3,10,6,7,4,5,8,9,11,12,20,21,22,23,13,14,15,17,18,16,19,24,25,26,27,28,29,30,31,32,33,34/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(25,26)(27,28)(31,32)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s10;s4d5;d6s7;s8d9;;;;;;;s20;s21;s13s17s18;s11d16;d12s16;s17s19;s18s19;s16s20s21;s22s23s24;d17;d18;d19;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:5.0607,-3.9791,0;4.7177,-3.0397,0;6.0446,-4.1576,0;7.4444,1.5549,0;5.8129,.9647,0;5.3654,-2.2709,0;6.6923,-3.3888,0;7.7864,.6097,0;6.1548,.0195,0;;0,1.0051,0;.8674,-.4976,0;6.4594,1.7276,0;6.3559,-2.4416,0;7.1433,-.1629,0;1.7348,1.0051,0;5.221,4.1457,0;6.8491,3.5459,0;6.5542,5.2557,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;5.8641,3.3733,0;.8674,1.5126,0;1.7348,0,0;5.5628,5.0907,0;7.1973,4.4833,0;2.6023,1.5026,0;4.346,2.5027,0;4.236,3.9729,0;7.489,2.7774,0;6.9025,6.1931,0;7.4835,-1.1032,0;4.7385,-4.3615,0;4.2254,-2.9526,0;6.214,-4.628,0;7.766,1.9378,0;5.3208,1.0532,0;5.1939,-1.8013,0;7.1843,-3.478,0;8.2788,.5233,0;5.8315,-.362,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;5.2429,5.475,0;7.6901,4.5676,0;
Duplicates	DB07117_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p0.sdf