CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190650 (104582)

Formula C₂₀H₂₂N₂O₃

MW 338.41

InChIKey VCUPPSLLQJDTJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.2803

PSA 60.85

MR 103.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.59814

PM7_Total_Energy_ev -4010.54414

PM7_Electronic_Energy_ev -33433.36592

PM7_Dipole_Debye 1.97668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 346.99

PM7_COSMO_Volue_cubic_ang 414.51

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.5724978701074206

OPENEYE_Name 4-butyl-4-(hydroxymethyl)-1,2-diphenyl-pyrazolidine-3,5-dione

SMILES c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)(CCCC)CO

Canonical_SMILES CCCCC1(CO)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1

InChI 1/C20H22N2O3/c1-2-3-14-20(15-23)18(24)21(16-10-6-4-7-11-16)22(19(20)25)17-12-8-5-9-13-17/h4-13,23H,2-3,14-15H2,1H3

InChI_3D 1S/C20H22N2O3/c1-2-3-14-20(15-23)18(24)21(16-10-6-4-7-11-16)22(19(20)25)17-12-8-5-9-13-17/h4-13,23H,2-3,14-15H2,1H3

AuxInfo 1/0/N:16,19,20,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,14,15,21,22,25,23,24/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13s14;;s15;s15;s16;s17s19;s11s13;s12s14s21;d13;d14;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:4.8913,2.1088,0;.4962,4.553,0;4.6848,1.1303,0;4.151,2.7812,0;1.3645,4.0568,0;-.3705,4.0542,0;3.7284,.821,0;3.1946,2.4719,0;1.366,3.0516,0;-.369,3.049,0;2.9784,1.4902,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;;1.3056,-2.8802,0;.1037,-.9946,0;-1.7124,-.3609,0;.311,-2.9838,0;.2073,-1.9892,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.6909,-.5671,0;5.367,2.2627,0;.4954,5.053,0;5.0564,.7958,0;4.2563,3.2699,0;1.7967,4.3081,0;-.8036,4.3041,0;3.6252,.3318,0;2.8244,2.8081,0;1.8001,2.8036,0;-.8024,2.7996,0;1.2538,-2.3829,0;1.3574,-3.3775,0;1.8029,-2.8284,0;.601,-.9428,0;-.3936,-1.0464,0;-1.6093,-.8501,0;-1.8155,.1284,0;-.1863,-3.0357,0;.3628,-3.4811,0;.7046,-1.9374,0;-.29,-2.0411,0;-2.8462,-1.0423,0;

Duplicates ChEBI190650

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190650.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190650.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190650.sdf

Formula	C₂₀H₂₂N₂O₃
MW	338.41
InChIKey	VCUPPSLLQJDTJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.2803
PSA	60.85
MR	103.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.59814
PM7_Total_Energy_ev	-4010.54414
PM7_Electronic_Energy_ev	-33433.36592
PM7_Dipole_Debye	1.97668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	346.99
PM7_COSMO_Volue_cubic_ang	414.51
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.5724978701074206
OPENEYE_Name	4-butyl-4-(hydroxymethyl)-1,2-diphenyl-pyrazolidine-3,5-dione
SMILES	c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)(CCCC)CO
Canonical_SMILES	CCCCC1(CO)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
InChI	1/C20H22N2O3/c1-2-3-14-20(15-23)18(24)21(16-10-6-4-7-11-16)22(19(20)25)17-12-8-5-9-13-17/h4-13,23H,2-3,14-15H2,1H3
InChI_3D	1S/C20H22N2O3/c1-2-3-14-20(15-23)18(24)21(16-10-6-4-7-11-16)22(19(20)25)17-12-8-5-9-13-17/h4-13,23H,2-3,14-15H2,1H3
AuxInfo	1/0/N:16,19,20,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,14,15,21,22,25,23,24/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13s14;;s15;s15;s16;s17s19;s11s13;s12s14s21;d13;d14;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:4.8913,2.1088,0;.4962,4.553,0;4.6848,1.1303,0;4.151,2.7812,0;1.3645,4.0568,0;-.3705,4.0542,0;3.7284,.821,0;3.1946,2.4719,0;1.366,3.0516,0;-.369,3.049,0;2.9784,1.4902,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;;1.3056,-2.8802,0;.1037,-.9946,0;-1.7124,-.3609,0;.311,-2.9838,0;.2073,-1.9892,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.6909,-.5671,0;5.367,2.2627,0;.4954,5.053,0;5.0564,.7958,0;4.2563,3.2699,0;1.7967,4.3081,0;-.8036,4.3041,0;3.6252,.3318,0;2.8244,2.8081,0;1.8001,2.8036,0;-.8024,2.7996,0;1.2538,-2.3829,0;1.3574,-3.3775,0;1.8029,-2.8284,0;.601,-.9428,0;-.3936,-1.0464,0;-1.6093,-.8501,0;-1.8155,.1284,0;-.1863,-3.0357,0;.3628,-3.4811,0;.7046,-1.9374,0;-.29,-2.0411,0;-2.8462,-1.0423,0;
Duplicates	ChEBI190650
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190650.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190650.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190650.sdf