CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03622_p0_t0 (3902)

Formula C₁₇H₂₁N₃O₄

MW 331.37

InChIKey IPBPOBHSNJFRFT-VIPGNQIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 0.249

PSA 102.23

MR 98.8053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.30378

PM7_Total_Energy_ev -4110.66777

PM7_Electronic_Energy_ev -32431.02631

PM7_Dipole_Debye 1.67585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 328.55

PM7_COSMO_Volue_cubic_ang 388.32

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 3.174989724326338

OPENEYE_Name (5~{R})-2-hydroxy-5-[4-(2-hydroxyethyl)-1-piperidyl]-5-phenyl-1~{H}-pyrimidine-4,6-dione

SMILES c1ccc(cc1)C2(C(=O)N=C(NC2=O)O)N3CCC(CC3)CCO

Canonical_SMILES OCC[C@@H]1CCN(CC1)[C@@]1(C(=O)NC(=NC1=O)O)c1ccccc1

InChI 1/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)/f/h18,24H

InChI_3D 1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)

AuxInfo 1/1/N:1,2,3,4,5,10,11,16,12,13,17,14,6,7,8,9,15,18,19,20,24,21,22,23/E:(2,3)(4,5)(6,7)(9,10)(14,15)(18,19)(22,23)/F:1,2,3,4,5,10,11,16,12,13,17,14,6,8,7,9,15,19,18,20,24,22,21,23/E:(2,3)(4,5)(6,7)(9,10)/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10s11;s6s7s8;s14;s16;s7d9;s8s9;s12s13s15;d7;d8;s9;s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s19;s23;s24;/rC:-1.2796,-3.536,0;-1.9261,-2.773,0;-.2946,-3.3634,0;-1.584,-1.8278,0;.0475,-2.4182,0;-.5955,-1.6456,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-3.064,1.4181,0;-3.3637,-.2908,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-3.7039,.6496,0;;-5.2195,-.2254,0;-6.0855,-.7253,0;1.7348,0,0;.8674,1.5126,0;-1.7237,.3023,0;.8674,-1.4976,0;-.8675,1.5026,0;2.6023,1.5026,0;-6.9516,-1.2253,0;-1.4498,-4.0061,0;-2.4182,-2.8614,0;.027,-3.7463,0;-1.9072,-1.4463,0;.54,-2.3319,0;-3.4977,1.6669,0;-2.8939,1.8883,0;-3.3637,-.7908,0;-3.8562,-.3772,0;-2.0754,1.7445,0;-1.5819,1.3337,0;-1.9414,-.7158,0;-2.5451,-.9341,0;-4.026,1.032,0;-4.9695,-.6584,0;-5.4694,.2077,0;-5.8355,-1.1583,0;-6.3355,-.2923,0;.8674,2.0126,0;2.6037,2.0026,0;-6.9516,-1.7253,0;

Duplicates DB03622_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t0.sdf

Formula	C₁₇H₂₁N₃O₄
MW	331.37
InChIKey	IPBPOBHSNJFRFT-VIPGNQIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	0.249
PSA	102.23
MR	98.8053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.30378
PM7_Total_Energy_ev	-4110.66777
PM7_Electronic_Energy_ev	-32431.02631
PM7_Dipole_Debye	1.67585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	328.55
PM7_COSMO_Volue_cubic_ang	388.32
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	3.174989724326338
OPENEYE_Name	(5~{R})-2-hydroxy-5-[4-(2-hydroxyethyl)-1-piperidyl]-5-phenyl-1~{H}-pyrimidine-4,6-dione
SMILES	c1ccc(cc1)C2(C(=O)N=C(NC2=O)O)N3CCC(CC3)CCO
Canonical_SMILES	OCC[C@@H]1CCN(CC1)[C@@]1(C(=O)NC(=NC1=O)O)c1ccccc1
InChI	1/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)/f/h18,24H
InChI_3D	1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)
AuxInfo	1/1/N:1,2,3,4,5,10,11,16,12,13,17,14,6,7,8,9,15,18,19,20,24,21,22,23/E:(2,3)(4,5)(6,7)(9,10)(14,15)(18,19)(22,23)/F:1,2,3,4,5,10,11,16,12,13,17,14,6,8,7,9,15,19,18,20,24,22,21,23/E:(2,3)(4,5)(6,7)(9,10)/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10s11;s6s7s8;s14;s16;s7d9;s8s9;s12s13s15;d7;d8;s9;s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s19;s23;s24;/rC:-1.2796,-3.536,0;-1.9261,-2.773,0;-.2946,-3.3634,0;-1.584,-1.8278,0;.0475,-2.4182,0;-.5955,-1.6456,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-3.064,1.4181,0;-3.3637,-.2908,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-3.7039,.6496,0;;-5.2195,-.2254,0;-6.0855,-.7253,0;1.7348,0,0;.8674,1.5126,0;-1.7237,.3023,0;.8674,-1.4976,0;-.8675,1.5026,0;2.6023,1.5026,0;-6.9516,-1.2253,0;-1.4498,-4.0061,0;-2.4182,-2.8614,0;.027,-3.7463,0;-1.9072,-1.4463,0;.54,-2.3319,0;-3.4977,1.6669,0;-2.8939,1.8883,0;-3.3637,-.7908,0;-3.8562,-.3772,0;-2.0754,1.7445,0;-1.5819,1.3337,0;-1.9414,-.7158,0;-2.5451,-.9341,0;-4.026,1.032,0;-4.9695,-.6584,0;-5.4694,.2077,0;-5.8355,-1.1583,0;-6.3355,-.2923,0;.8674,2.0126,0;2.6037,2.0026,0;-6.9516,-1.7253,0;
Duplicates	DB03622_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03622_p0_t0.sdf