CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110655 (11523)

Formula C₁₈H₂₃N₃O₃

MW 329.4

InChIKey NWHOFFSPGNZICM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.6663

PSA 58.69

MR 100.146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.97655

PM7_Total_Energy_ev -3963.94376

PM7_Electronic_Energy_ev -30808.94101

PM7_Dipole_Debye 2.28146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.139

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 355.13

PM7_COSMO_Volue_cubic_ang 398.49

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.139

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 2.725877607361963

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

SMILES c1ccc(cc1)N2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCN(CC1)c1ccccc1)C

InChI 1/C18H23N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-9-19(10-12-20)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3

InChI_3D 1S/C18H23N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-9-19(10-12-20)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3

AuxInfo 1/0/N:16,17,15,1,2,3,4,5,11,12,13,14,18,8,6,7,9,10,19,21,20,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s8;;;s7s16s17;s6s11s12;s8s10;s10s13s14;d9;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;2.8184,4.2182,0;1.8391,4.0086,0;3.3174,3.3516,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.0959,4.6776,0;4.1387,4.7251,0;3.6318,6.0453,0;3.2251,5.1318,0;.8674,-.4976,0;1.7334,3.0126,0;.8674,1.5126,0;4.3121,3.2489,0;.0014,3.0126,0;2.6516,2.6049,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.7614,4.3059,0;1.4303,5.0492,0;.7242,5.0121,0;4.342,5.1819,0;3.9354,4.2683,0;4.5955,4.5218,0;4.0885,5.842,0;3.175,6.2487,0;3.8351,6.5021,0;2.7683,5.3351,0;

Duplicates CHEMBL110655

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110655.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110655.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110655.sdf

Formula	C₁₈H₂₃N₃O₃
MW	329.4
InChIKey	NWHOFFSPGNZICM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.6663
PSA	58.69
MR	100.146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.97655
PM7_Total_Energy_ev	-3963.94376
PM7_Electronic_Energy_ev	-30808.94101
PM7_Dipole_Debye	2.28146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.139
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	355.13
PM7_COSMO_Volue_cubic_ang	398.49
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.139
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	2.725877607361963
OPENEYE_Name	4-isopropyl-3-methyl-2-(4-phenylpiperazine-1-carbonyl)isoxazol-5-one
SMILES	c1ccc(cc1)N2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCN(CC1)c1ccccc1)C
InChI	1/C18H23N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-9-19(10-12-20)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
InChI_3D	1S/C18H23N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-9-19(10-12-20)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
AuxInfo	1/0/N:16,17,15,1,2,3,4,5,11,12,13,14,18,8,6,7,9,10,19,21,20,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s8;;;s7s16s17;s6s11s12;s8s10;s10s13s14;d9;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;2.8184,4.2182,0;1.8391,4.0086,0;3.3174,3.3516,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.0959,4.6776,0;4.1387,4.7251,0;3.6318,6.0453,0;3.2251,5.1318,0;.8674,-.4976,0;1.7334,3.0126,0;.8674,1.5126,0;4.3121,3.2489,0;.0014,3.0126,0;2.6516,2.6049,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.7614,4.3059,0;1.4303,5.0492,0;.7242,5.0121,0;4.342,5.1819,0;3.9354,4.2683,0;4.5955,4.5218,0;4.0885,5.842,0;3.175,6.2487,0;3.8351,6.5021,0;2.7683,5.3351,0;
Duplicates	CHEMBL110655
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110655.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110655.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110655.sdf