CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00812_t0 (919)

Formula C₁₉H₂₀N₂O₂

MW 308.38

InChIKey VYMDGNCVAMGZFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.9178

PSA 40.62

MR 97.761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.23486

PM7_Total_Energy_ev -3565.44109

PM7_Electronic_Energy_ev -28110.2747

PM7_Dipole_Debye 2.0758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 332.54

PM7_COSMO_Volue_cubic_ang 382.14

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.6444898469324776

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

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

Canonical_SMILES CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1

InChI 1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

InChI_3D 1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

AuxInfo 1/0/N:16,18,19,1,2,3,4,5,6,7,8,9,10,17,11,12,15,13,14,20,21,22,23/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13s14;;s15;s16;s17s18;s11s13;s12s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/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;.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;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;-.4893,-.1031,0;1.2538,-2.3829,0;1.3574,-3.3775,0;1.8029,-2.8284,0;.601,-.9428,0;-.3936,-1.0464,0;-.1863,-3.0357,0;.3628,-3.4811,0;.7046,-1.9374,0;-.29,-2.0411,0;

Duplicates DB00812_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00812_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00812_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00812_t0.sdf

Formula	C₁₉H₂₀N₂O₂
MW	308.38
InChIKey	VYMDGNCVAMGZFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.9178
PSA	40.62
MR	97.761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.23486
PM7_Total_Energy_ev	-3565.44109
PM7_Electronic_Energy_ev	-28110.2747
PM7_Dipole_Debye	2.0758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	332.54
PM7_COSMO_Volue_cubic_ang	382.14
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.6444898469324776
OPENEYE_Name	4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione
SMILES	c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCCC
Canonical_SMILES	CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
InChI	1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
InChI_3D	1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
AuxInfo	1/0/N:16,18,19,1,2,3,4,5,6,7,8,9,10,17,11,12,15,13,14,20,21,22,23/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13s14;;s15;s16;s17s18;s11s13;s12s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/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;.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;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;-.4893,-.1031,0;1.2538,-2.3829,0;1.3574,-3.3775,0;1.8029,-2.8284,0;.601,-.9428,0;-.3936,-1.0464,0;-.1863,-3.0357,0;.3628,-3.4811,0;.7046,-1.9374,0;-.29,-2.0411,0;
Duplicates	DB00812_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00812_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00812_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00812_t0.sdf