CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07117_p7 (6483)

Formula C₂₄H₂₃N₆O₄

MW 459.48

InChIKey FMKQJGOROFNCGM-SHKNQDJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.5271

PSA 117.96

MR 136.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.39777

PM7_Total_Energy_ev -5548.74524

PM7_Electronic_Energy_ev -49993.09683

PM7_Dipole_Debye 3.94341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.858

PM7_LUMO_Energy_ev -4.728

PM7_COSMO_Area_square_ang 438.21

PM7_COSMO_Volue_cubic_ang 523.38

PM7_Electron_Affinity_ev 4.728

PM7_Ionization_Energy_ev 11.858

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -8.293

PM7_Electronigativity_ev 8.293

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 9.645701122019636

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

SMILES c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)[NH+]4CCN(CC4)c5ncccn5

Canonical_SMILES O=C1NC(=O)C(C(=O)N1)([NH+]1CCN(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)/p+1/fC24H23N6O4/h27-28,30H/q+1

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)/p+1

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:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:9.0685,-1.9942,0;8.2011,-1.4967,0;9.9361,-1.4968,0;7.3263,3.774,0;6.4587,2.2715,0;8.2011,-.4915,0;9.9361,-.4916,0;8.1968,3.2713,0;7.3292,1.7688,0;;0,1.0051,0;.8674,-.4976,0;6.4617,3.2715,0;9.0686,.0162,0;8.2027,2.2662,0;1.7348,1.0051,0;3.9567,4.3229,0;5.5883,4.9131,0;4.2611,6.0308,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;3.6093,5.2659,0;5.2506,5.8544,0;2.6023,1.5026,0;4.346,2.5027,0;3.3147,3.5563,0;6.5728,4.7376,0;3.9236,6.9721,0;9.0687,1.7662,0;9.0685,-2.4942,0;7.7684,-1.7473,0;10.3687,-1.7474,0;7.3256,4.274,0;6.0253,2.0221,0;7.7674,-.2428,0;10.3699,-.2429,0;8.6291,3.5226,0;7.3277,1.2688,0;-.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;3.117,5.3537,0;5.5733,6.2364,0;4.838,2.4135,0;

Duplicates DB07117_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p7.sdf

Formula	C₂₄H₂₃N₆O₄
MW	459.48
InChIKey	FMKQJGOROFNCGM-SHKNQDJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.5271
PSA	117.96
MR	136.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.39777
PM7_Total_Energy_ev	-5548.74524
PM7_Electronic_Energy_ev	-49993.09683
PM7_Dipole_Debye	3.94341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.858
PM7_LUMO_Energy_ev	-4.728
PM7_COSMO_Area_square_ang	438.21
PM7_COSMO_Volue_cubic_ang	523.38
PM7_Electron_Affinity_ev	4.728
PM7_Ionization_Energy_ev	11.858
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-8.293
PM7_Electronigativity_ev	8.293
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	9.645701122019636
OPENEYE_Name	5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)hexahydropyrimidine-2,4,6-trione
SMILES	c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)[NH+]4CCN(CC4)c5ncccn5
Canonical_SMILES	O=C1NC(=O)C(C(=O)N1)([NH+]1CCN(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)/p+1/fC24H23N6O4/h27-28,30H/q+1
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)/p+1
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:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:9.0685,-1.9942,0;8.2011,-1.4967,0;9.9361,-1.4968,0;7.3263,3.774,0;6.4587,2.2715,0;8.2011,-.4915,0;9.9361,-.4916,0;8.1968,3.2713,0;7.3292,1.7688,0;;0,1.0051,0;.8674,-.4976,0;6.4617,3.2715,0;9.0686,.0162,0;8.2027,2.2662,0;1.7348,1.0051,0;3.9567,4.3229,0;5.5883,4.9131,0;4.2611,6.0308,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;3.6093,5.2659,0;5.2506,5.8544,0;2.6023,1.5026,0;4.346,2.5027,0;3.3147,3.5563,0;6.5728,4.7376,0;3.9236,6.9721,0;9.0687,1.7662,0;9.0685,-2.4942,0;7.7684,-1.7473,0;10.3687,-1.7474,0;7.3256,4.274,0;6.0253,2.0221,0;7.7674,-.2428,0;10.3699,-.2429,0;8.6291,3.5226,0;7.3277,1.2688,0;-.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;3.117,5.3537,0;5.5733,6.2364,0;4.838,2.4135,0;
Duplicates	DB07117_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07117_p7.sdf