CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107352_p0 (7843)

Formula C₁₃H₂₁N₃O₃

MW 267.33

InChIKey HKLCFVIKGGOOJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

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 0.63

logP 0.9644

PSA 58.69

MR 79.908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.90303

PM7_Total_Energy_ev -3323.26297

PM7_Electronic_Energy_ev -23822.1067

PM7_Dipole_Debye 3.86776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 295.78

PM7_COSMO_Volue_cubic_ang 327.88

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.812683749399904

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

SMILES c1(c(n(oc1=O)C(=O)N2CCN(CC2)C)C)C(C)C

Canonical_SMILES CN1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C13H21N3O3/c1-9(2)11-10(3)16(19-12(11)17)13(18)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3

InChI_3D 1S/C13H21N3O3/c1-9(2)11-10(3)16(19-12(11)17)13(18)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3

AuxInfo 1/0/N:10,11,9,12,7,8,5,6,13,2,1,3,4,16,15,14,17,18,19/E:(1,2)(5,6)(7,8)/rA:40nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s2;;;;s1s10s11;s2s4;s4s5s6;s7s8s12;d3;d4;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:-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;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.0335,-5.0701,0;

Duplicates CHEMBL107352_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p0.sdf

Formula	C₁₃H₂₁N₃O₃
MW	267.33
InChIKey	HKLCFVIKGGOOJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
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	0.63
logP	0.9644
PSA	58.69
MR	79.908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.90303
PM7_Total_Energy_ev	-3323.26297
PM7_Electronic_Energy_ev	-23822.1067
PM7_Dipole_Debye	3.86776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	295.78
PM7_COSMO_Volue_cubic_ang	327.88
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.812683749399904
OPENEYE_Name	4-isopropyl-3-methyl-2-(4-methylpiperazine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCN(CC2)C)C)C(C)C
Canonical_SMILES	CN1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C13H21N3O3/c1-9(2)11-10(3)16(19-12(11)17)13(18)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3
InChI_3D	1S/C13H21N3O3/c1-9(2)11-10(3)16(19-12(11)17)13(18)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3
AuxInfo	1/0/N:10,11,9,12,7,8,5,6,13,2,1,3,4,16,15,14,17,18,19/E:(1,2)(5,6)(7,8)/rA:40nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s2;;;;s1s10s11;s2s4;s4s5s6;s7s8s12;d3;d4;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:-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;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.0335,-5.0701,0;
Duplicates	CHEMBL107352_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107352_p0.sdf