CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108568_p0 (9180)

Formula C₁₉H₂₅N₃O₃

MW 343.42

InChIKey QOFXNCTZQHCZEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

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 2.32

logP 2.5348

PSA 58.69

MR 104.395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.37211

PM7_Total_Energy_ev -4113.86191

PM7_Electronic_Energy_ev -32870.83555

PM7_Dipole_Debye 3.63173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 373.42

PM7_COSMO_Volue_cubic_ang 425.46

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.8159043113772455

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

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCN(CC1)Cc1ccccc1)C

InChI 1/C19H25N3O3/c1-14(2)17-15(3)22(25-18(17)23)19(24)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3

InChI_3D 1S/C19H25N3O3/c1-14(2)17-15(3)22(25-18(17)23)19(24)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3

AuxInfo 1/0/N:16,17,15,1,2,3,4,5,13,14,11,12,18,19,8,6,7,9,10,22,21,20,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s8;;;s6;s7s16s17;s8s10;s10s11s12;s13s14s18;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;s18;s19;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,3.5126,0;-1.0836,-3.9532,0;-.1043,-3.7436,0;-1.5826,-3.0866,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.6389,-4.4126,0;-2.4039,-4.4601,0;-1.897,-5.7803,0;.8674,2.5126,0;-1.4903,-4.8668,0;.0014,-2.7476,0;.8674,-.4976,0;.8674,1.5126,0;-2.5773,-2.9839,0;1.7334,-2.7476,0;-.9168,-2.3399,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;.9734,-4.0409,0;.3045,-4.7842,0;1.0106,-4.7471,0;-2.6072,-4.9169,0;-2.8607,-4.2568,0;-2.2006,-4.0033,0;-1.4402,-5.9837,0;-2.1003,-6.2371,0;-2.3537,-5.577,0;1.3674,2.5126,0;.3674,2.5126,0;-1.0335,-5.0701,0;

Duplicates CHEMBL108568_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p0.sdf

Formula	C₁₉H₂₅N₃O₃
MW	343.42
InChIKey	QOFXNCTZQHCZEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
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	2.32
logP	2.5348
PSA	58.69
MR	104.395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.37211
PM7_Total_Energy_ev	-4113.86191
PM7_Electronic_Energy_ev	-32870.83555
PM7_Dipole_Debye	3.63173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	373.42
PM7_COSMO_Volue_cubic_ang	425.46
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.8159043113772455
OPENEYE_Name	2-(4-benzylpiperazine-1-carbonyl)-4-isopropyl-3-methyl-isoxazol-5-one
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCN(CC1)Cc1ccccc1)C
InChI	1/C19H25N3O3/c1-14(2)17-15(3)22(25-18(17)23)19(24)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3
InChI_3D	1S/C19H25N3O3/c1-14(2)17-15(3)22(25-18(17)23)19(24)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3
AuxInfo	1/0/N:16,17,15,1,2,3,4,5,13,14,11,12,18,19,8,6,7,9,10,22,21,20,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s8;;;s6;s7s16s17;s8s10;s10s11s12;s13s14s18;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;s18;s19;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,3.5126,0;-1.0836,-3.9532,0;-.1043,-3.7436,0;-1.5826,-3.0866,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.6389,-4.4126,0;-2.4039,-4.4601,0;-1.897,-5.7803,0;.8674,2.5126,0;-1.4903,-4.8668,0;.0014,-2.7476,0;.8674,-.4976,0;.8674,1.5126,0;-2.5773,-2.9839,0;1.7334,-2.7476,0;-.9168,-2.3399,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.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;.9734,-4.0409,0;.3045,-4.7842,0;1.0106,-4.7471,0;-2.6072,-4.9169,0;-2.8607,-4.2568,0;-2.2006,-4.0033,0;-1.4402,-5.9837,0;-2.1003,-6.2371,0;-2.3537,-5.577,0;1.3674,2.5126,0;.3674,2.5126,0;-1.0335,-5.0701,0;
Duplicates	CHEMBL108568_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108568_p0.sdf