CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12184_p0 (9924)

Formula C₁₉H₂₉N₅O₂

MW 359.47

InChIKey QOIGKGMMAGJZNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.4948

PSA 69.64

MR 111.199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.32564

PM7_Total_Energy_ev -4247.52962

PM7_Electronic_Energy_ev -34193.17009

PM7_Dipole_Debye 4.11697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 398.27

PM7_COSMO_Volue_cubic_ang 454.17

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.2245743953732915

OPENEYE_Name 4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione

SMILES c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC(CC3=O)(C)C

Canonical_SMILES O=C1CC(C)(C)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1

InChI 1/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3

InChI_3D 1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3

AuxInfo 1/0/N:14,15,17,16,1,2,3,19,18,11,12,9,10,7,8,5,6,4,13,20,21,24,22,23,25,26/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(20,21)(25,26)/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;;s9;s10;s7s8;s13;s13;;s16;s16;s17;s2d4;d3s4;s4s9s10;s5s6s18;s11s12s19;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.6922,5.9952,0;9.5554,4.4902,0;9.5642,6.4953,0;10.4274,4.9903,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;10.4273,5.9903,0;12.1502,5.6831,0;11.0322,7.6324,0;6.9484,3.9951,0;6.081,3.4977,0;7.8159,4.4926,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;8.6834,4.9901,0;4.346,2.5027,0;7.8291,6.5003,0;9.5554,3.4902,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;9.8874,6.8768,0;9.2443,6.8796,0;10.5975,4.5201,0;10.9198,5.0766,0;3.1422,.6162,0;3.7854,.6135,0;2.4323,2.9728,0;2.1099,2.4163,0;4.5061,1.0271,0;4.8303,1.5812,0;3.7953,3.386,0;3.1533,3.386,0;12.0624,5.1909,0;12.2379,6.1753,0;12.6424,5.5953,0;11.5014,7.4596,0;10.563,7.8053,0;11.205,8.1016,0;7.1972,3.5614,0;6.6997,4.4289,0;5.8322,3.9314,0;6.3297,3.0639,0;8.0647,4.0589,0;7.5672,4.9264,0;4.9648,3.4339,0;5.4623,2.5664,0;

Duplicates DB12184_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p0.sdf

Formula	C₁₉H₂₉N₅O₂
MW	359.47
InChIKey	QOIGKGMMAGJZNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.4948
PSA	69.64
MR	111.199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.32564
PM7_Total_Energy_ev	-4247.52962
PM7_Electronic_Energy_ev	-34193.17009
PM7_Dipole_Debye	4.11697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	398.27
PM7_COSMO_Volue_cubic_ang	454.17
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.2245743953732915
OPENEYE_Name	4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
SMILES	c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC(CC3=O)(C)C
Canonical_SMILES	O=C1CC(C)(C)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
InChI	1/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
InChI_3D	1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
AuxInfo	1/0/N:14,15,17,16,1,2,3,19,18,11,12,9,10,7,8,5,6,4,13,20,21,24,22,23,25,26/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(20,21)(25,26)/rA:55nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;;s9;s10;s7s8;s13;s13;;s16;s16;s17;s2d4;d3s4;s4s9s10;s5s6s18;s11s12s19;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.6922,5.9952,0;9.5554,4.4902,0;9.5642,6.4953,0;10.4274,4.9903,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;10.4273,5.9903,0;12.1502,5.6831,0;11.0322,7.6324,0;6.9484,3.9951,0;6.081,3.4977,0;7.8159,4.4926,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;8.6834,4.9901,0;4.346,2.5027,0;7.8291,6.5003,0;9.5554,3.4902,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;9.8874,6.8768,0;9.2443,6.8796,0;10.5975,4.5201,0;10.9198,5.0766,0;3.1422,.6162,0;3.7854,.6135,0;2.4323,2.9728,0;2.1099,2.4163,0;4.5061,1.0271,0;4.8303,1.5812,0;3.7953,3.386,0;3.1533,3.386,0;12.0624,5.1909,0;12.2379,6.1753,0;12.6424,5.5953,0;11.5014,7.4596,0;10.563,7.8053,0;11.205,8.1016,0;7.1972,3.5614,0;6.6997,4.4289,0;5.8322,3.9314,0;6.3297,3.0639,0;8.0647,4.0589,0;7.5672,4.9264,0;4.9648,3.4339,0;5.4623,2.5664,0;
Duplicates	DB12184_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12184_p0.sdf