CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105978_p0 (6251)

Formula C₁₈H₂₉N₃O₃

MW 335.45

InChIKey SXAWTMZPWUHZLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.6673

PSA 58.69

MR 101.829

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.57929

PM7_Total_Energy_ev -4045.82571

PM7_Electronic_Energy_ev -33108.64429

PM7_Dipole_Debye 3.17281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 366.56

PM7_COSMO_Volue_cubic_ang 421.71

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.7180198216055502

OPENEYE_Name 4-isopropyl-3-methyl-2-[4-(1-piperidyl)piperidine-1-carbonyl]isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCC(CC2)N3CCCCC3)C)C(C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)N1CCCCC1)C

InChI 1/C18H29N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-7-15(8-12-20)19-9-5-4-6-10-19/h13,15H,4-12H2,1-3H3

InChI_3D 1S/C18H29N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-7-15(8-12-20)19-9-5-4-6-10-19/h13,15H,4-12H2,1-3H3

AuxInfo 1/0/N:16,17,15,5,6,7,8,9,10,11,12,13,18,2,14,1,3,4,21,20,19,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;;s6;s7;s8;s9;s8s9;s2;;;s1s16s17;s2s4;s4s12s13;s10s11s14;d3;d4;s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:1.5321,7.8786,0;2.1483,7.0892,0;.5932,7.5346,0;1.9328,5.3184,0;;-.8675,.4975,0;.8675,.4975,0;-.3457,3.9488,0;.9845,2.8348,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,4.7194,0;1.6299,3.6055,0;0,3.0104,0;3.8972,7.1516,0;2.7684,8.5653,0;.8454,9.1149,0;1.8069,8.8401,0;1.5899,6.2577,0;1.2908,4.5517,0;0,2.0104,0;-.2354,8.0945,0;2.9178,5.1457,0;.6242,6.5347,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,3.6975,0;-.6678,4.3312,0;1.4175,2.5848,0;.813,2.3652,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,4.9682,0;.4684,5.1901,0;2.0636,3.8542,0;1.9509,3.2222,0;-.4922,2.9226,0;3.8794,7.6513,0;3.915,6.6519,0;4.3969,7.1694,0;2.631,8.0846,0;2.9058,9.0461,0;3.2491,8.428,0;.9828,9.5957,0;.708,8.6342,0;.3646,9.2523,0;1.9443,9.3209,0;

Duplicates CHEMBL105978_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p0.sdf

Formula	C₁₈H₂₉N₃O₃
MW	335.45
InChIKey	SXAWTMZPWUHZLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.6673
PSA	58.69
MR	101.829
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.57929
PM7_Total_Energy_ev	-4045.82571
PM7_Electronic_Energy_ev	-33108.64429
PM7_Dipole_Debye	3.17281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	366.56
PM7_COSMO_Volue_cubic_ang	421.71
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.7180198216055502
OPENEYE_Name	4-isopropyl-3-methyl-2-[4-(1-piperidyl)piperidine-1-carbonyl]isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(CC2)N3CCCCC3)C)C(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)N1CCCCC1)C
InChI	1/C18H29N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-7-15(8-12-20)19-9-5-4-6-10-19/h13,15H,4-12H2,1-3H3
InChI_3D	1S/C18H29N3O3/c1-13(2)16-14(3)21(24-17(16)22)18(23)20-11-7-15(8-12-20)19-9-5-4-6-10-19/h13,15H,4-12H2,1-3H3
AuxInfo	1/0/N:16,17,15,5,6,7,8,9,10,11,12,13,18,2,14,1,3,4,21,20,19,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;;s6;s7;s8;s9;s8s9;s2;;;s1s16s17;s2s4;s4s12s13;s10s11s14;d3;d4;s3s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:1.5321,7.8786,0;2.1483,7.0892,0;.5932,7.5346,0;1.9328,5.3184,0;;-.8675,.4975,0;.8675,.4975,0;-.3457,3.9488,0;.9845,2.8348,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,4.7194,0;1.6299,3.6055,0;0,3.0104,0;3.8972,7.1516,0;2.7684,8.5653,0;.8454,9.1149,0;1.8069,8.8401,0;1.5899,6.2577,0;1.2908,4.5517,0;0,2.0104,0;-.2354,8.0945,0;2.9178,5.1457,0;.6242,6.5347,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,3.6975,0;-.6678,4.3312,0;1.4175,2.5848,0;.813,2.3652,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,4.9682,0;.4684,5.1901,0;2.0636,3.8542,0;1.9509,3.2222,0;-.4922,2.9226,0;3.8794,7.6513,0;3.915,6.6519,0;4.3969,7.1694,0;2.631,8.0846,0;2.9058,9.0461,0;3.2491,8.428,0;.9828,9.5957,0;.708,8.6342,0;.3646,9.2523,0;1.9443,9.3209,0;
Duplicates	CHEMBL105978_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105978_p0.sdf