CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110166 (10977)

Formula C₁₆H₂₁N₅O₃

MW 331.37

InChIKey KNABRPZFQMNHQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.4563

PSA 84.47

MR 95.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.85143

PM7_Total_Energy_ev -4063.60262

PM7_Electronic_Energy_ev -31067.9374

PM7_Dipole_Debye 2.28774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 347.66

PM7_COSMO_Volue_cubic_ang 387.38

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.9126411862732997

OPENEYE_Name 4-isopropyl-3-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)isoxazol-5-one

SMILES c1cnc(nc1)N2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCN(CC1)c1ncccn1)C

InChI 1/C16H21N5O3/c1-11(2)13-12(3)21(24-14(13)22)16(23)20-9-7-19(8-10-20)15-17-5-4-6-18-15/h4-6,11H,7-10H2,1-3H3

InChI_3D 1S/C16H21N5O3/c1-11(2)13-12(3)21(24-14(13)22)16(23)20-9-7-19(8-10-20)15-17-5-4-6-18-15/h4-6,11H,7-10H2,1-3H3

AuxInfo 1/0/N:14,15,13,1,2,3,9,10,11,12,16,6,5,7,4,8,17,18,19,21,20,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(17,18)/rA:45nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;;;s9;s10;s6;;;s5s14s15;s2d4;d3s4;s4s9s10;s6s8;s8s11s12;d7;d8;s7s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.7224,5.5411,0;6.0278,4.5873,0;4.7225,5.5428,0;5.2135,3.0002,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;6.9779,4.2754,0;5.5053,6.9386,0;6.9028,7.1557,0;6.3126,6.3484,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.2164,4.0002,0;4.346,2.5027,0;4.1385,6.3546,0;6.0781,2.4977,0;4.406,4.5938,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;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;6.8219,3.8003,0;7.1339,4.7504,0;7.4529,4.1194,0;5.8004,7.3422,0;5.2102,6.535,0;5.1017,7.2337,0;7.3064,6.8606,0;6.4992,7.4508,0;7.1979,7.5593,0;6.7162,6.0533,0;

Duplicates CHEMBL110166

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110166.sdf

Formula	C₁₆H₂₁N₅O₃
MW	331.37
InChIKey	KNABRPZFQMNHQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.4563
PSA	84.47
MR	95.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.85143
PM7_Total_Energy_ev	-4063.60262
PM7_Electronic_Energy_ev	-31067.9374
PM7_Dipole_Debye	2.28774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	347.66
PM7_COSMO_Volue_cubic_ang	387.38
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.9126411862732997
OPENEYE_Name	4-isopropyl-3-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)isoxazol-5-one
SMILES	c1cnc(nc1)N2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCN(CC1)c1ncccn1)C
InChI	1/C16H21N5O3/c1-11(2)13-12(3)21(24-14(13)22)16(23)20-9-7-19(8-10-20)15-17-5-4-6-18-15/h4-6,11H,7-10H2,1-3H3
InChI_3D	1S/C16H21N5O3/c1-11(2)13-12(3)21(24-14(13)22)16(23)20-9-7-19(8-10-20)15-17-5-4-6-18-15/h4-6,11H,7-10H2,1-3H3
AuxInfo	1/0/N:14,15,13,1,2,3,9,10,11,12,16,6,5,7,4,8,17,18,19,21,20,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(17,18)/rA:45nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;;;s9;s10;s6;;;s5s14s15;s2d4;d3s4;s4s9s10;s6s8;s8s11s12;d7;d8;s7s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.7224,5.5411,0;6.0278,4.5873,0;4.7225,5.5428,0;5.2135,3.0002,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;6.9779,4.2754,0;5.5053,6.9386,0;6.9028,7.1557,0;6.3126,6.3484,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.2164,4.0002,0;4.346,2.5027,0;4.1385,6.3546,0;6.0781,2.4977,0;4.406,4.5938,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;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;6.8219,3.8003,0;7.1339,4.7504,0;7.4529,4.1194,0;5.8004,7.3422,0;5.2102,6.535,0;5.1017,7.2337,0;7.3064,6.8606,0;6.4992,7.4508,0;7.1979,7.5593,0;6.7162,6.0533,0;
Duplicates	CHEMBL110166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110166.sdf