CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183409 (98224)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey ASJGNGPSKXYPRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 1.8826

PSA 57.69

MR 99.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.73372

PM7_Total_Energy_ev -3917.16095

PM7_Electronic_Energy_ev -30769.02197

PM7_Dipole_Debye 3.50977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 353.33

PM7_COSMO_Volue_cubic_ang 409.6

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 9.247

PM7_Global_Hardness_ev 4.6235

PM7_Global_Softness_ev 0.21628636314480373

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.155875

PM7_Electrophilicity_ev 2.5981077376446415

OPENEYE_Name 4-(cyclohexanecarbonyl)-1-(2-phenylethyl)piperazine-2,6-dione

SMILES c1ccc(cc1)CCN2C(=O)CN(CC2=O)C(=O)C3CCCCC3

Canonical_SMILES O=C(C1CCCCC1)N1CC(=O)N(C(=O)C1)CCc1ccccc1

InChI 1/C19H24N2O3/c22-17-13-20(19(24)16-9-5-2-6-10-16)14-18(23)21(17)12-11-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2

InChI_3D 1S/C19H24N2O3/c22-17-13-20(19(24)16-9-5-2-6-10-16)14-18(23)21(17)12-11-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2

AuxInfo 1/0/N:1,12,2,3,13,14,4,5,15,16,18,19,10,11,6,17,7,8,9,21,20,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(13,14)(17,18)(22,23)/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;;s12;s12;s13;s14;s9s15s16;s6;s18;s7s8s19;s9s10s11;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;/rC:.8674,-5.508,0;-.0001,-5.0105,0;1.7349,-5.0105,0;-.0001,-4.0053,0;1.7349,-4.0053,0;.8674,-3.4976,0;;1.7348,0,0;.8674,2.5126,0;0,1.0051,0;1.7348,1.0051,0;3.0668,5.2781,0;2.0818,5.1054,0;3.7134,4.5152,0;1.7399,4.1601,0;3.3714,3.5699,0;2.3829,3.3876,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;2.6001,-.5012,0;.0014,3.0126,0;.8674,-6.008,0;-.4328,-5.2611,0;2.1675,-5.2611,0;-.4338,-3.7566,0;2.1686,-3.7566,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.4991,5.5294,0;2.8953,5.7478,0;2.0818,5.6054,0;1.5893,5.1917,0;4.1471,4.2664,0;4.0333,4.8995,0;1.3069,4.4101,0;1.4177,3.7777,0;3.3744,3.0699,0;3.8642,3.485,0;2.5558,2.9184,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;

Duplicates ChEBI183409

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183409.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183409.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183409.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	ASJGNGPSKXYPRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	1.8826
PSA	57.69
MR	99.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.73372
PM7_Total_Energy_ev	-3917.16095
PM7_Electronic_Energy_ev	-30769.02197
PM7_Dipole_Debye	3.50977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	353.33
PM7_COSMO_Volue_cubic_ang	409.6
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	9.247
PM7_Global_Hardness_ev	4.6235
PM7_Global_Softness_ev	0.21628636314480373
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.155875
PM7_Electrophilicity_ev	2.5981077376446415
OPENEYE_Name	4-(cyclohexanecarbonyl)-1-(2-phenylethyl)piperazine-2,6-dione
SMILES	c1ccc(cc1)CCN2C(=O)CN(CC2=O)C(=O)C3CCCCC3
Canonical_SMILES	O=C(C1CCCCC1)N1CC(=O)N(C(=O)C1)CCc1ccccc1
InChI	1/C19H24N2O3/c22-17-13-20(19(24)16-9-5-2-6-10-16)14-18(23)21(17)12-11-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2
InChI_3D	1S/C19H24N2O3/c22-17-13-20(19(24)16-9-5-2-6-10-16)14-18(23)21(17)12-11-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2
AuxInfo	1/0/N:1,12,2,3,13,14,4,5,15,16,18,19,10,11,6,17,7,8,9,21,20,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(13,14)(17,18)(22,23)/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;;s12;s12;s13;s14;s9s15s16;s6;s18;s7s8s19;s9s10s11;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;/rC:.8674,-5.508,0;-.0001,-5.0105,0;1.7349,-5.0105,0;-.0001,-4.0053,0;1.7349,-4.0053,0;.8674,-3.4976,0;;1.7348,0,0;.8674,2.5126,0;0,1.0051,0;1.7348,1.0051,0;3.0668,5.2781,0;2.0818,5.1054,0;3.7134,4.5152,0;1.7399,4.1601,0;3.3714,3.5699,0;2.3829,3.3876,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;2.6001,-.5012,0;.0014,3.0126,0;.8674,-6.008,0;-.4328,-5.2611,0;2.1675,-5.2611,0;-.4338,-3.7566,0;2.1686,-3.7566,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.4991,5.5294,0;2.8953,5.7478,0;2.0818,5.6054,0;1.5893,5.1917,0;4.1471,4.2664,0;4.0333,4.8995,0;1.3069,4.4101,0;1.4177,3.7777,0;3.3744,3.0699,0;3.8642,3.485,0;2.5558,2.9184,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;
Duplicates	ChEBI183409
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183409.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183409.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183409.sdf