CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08940_t0 (8556)

Formula C₁₉H₁₈N₂O₃

MW 322.36

InChIKey LGYTZKPVOAIUKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

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 2.44

logP 3.0968

PSA 57.69

MR 97.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.68435

PM7_Total_Energy_ev -3833.61443

PM7_Electronic_Energy_ev -29619.96184

PM7_Dipole_Debye 5.30012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 333.36

PM7_COSMO_Volue_cubic_ang 385.93

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 2.792330824284304

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

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

Canonical_SMILES CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1

InChI 1/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3

InChI_3D 1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,10,18,19,15,11,12,16,13,14,20,21,24,22,23/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)(20,21)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13s14;s15;s15;s16s18;s11s13;s12s14s20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;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;.311,-2.9838,0;;1.2242,-3.3914,0;.2073,-1.9892,0;.1037,-.9946,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.4986,-3.5709,0;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;1.0204,-3.848,0;1.4279,-2.9348,0;1.6808,-3.5951,0;-.29,-2.0411,0;.7046,-1.9374,0;.601,-.9428,0;-.3936,-1.0464,0;

Duplicates DB08940_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08940_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08940_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08940_t0.sdf

Formula	C₁₉H₁₈N₂O₃
MW	322.36
InChIKey	LGYTZKPVOAIUKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
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	2.44
logP	3.0968
PSA	57.69
MR	97.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.68435
PM7_Total_Energy_ev	-3833.61443
PM7_Electronic_Energy_ev	-29619.96184
PM7_Dipole_Debye	5.30012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	333.36
PM7_COSMO_Volue_cubic_ang	385.93
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	2.792330824284304
OPENEYE_Name	4-(3-oxobutyl)-1,2-diphenyl-pyrazolidine-3,5-dione
SMILES	c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCC(=O)C
Canonical_SMILES	CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
InChI	1/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
InChI_3D	1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,10,18,19,15,11,12,16,13,14,20,21,24,22,23/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)(20,21)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13s14;s15;s15;s16s18;s11s13;s12s14s20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;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;.311,-2.9838,0;;1.2242,-3.3914,0;.2073,-1.9892,0;.1037,-.9946,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.4986,-3.5709,0;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;1.0204,-3.848,0;1.4279,-2.9348,0;1.6808,-3.5951,0;-.29,-2.0411,0;.7046,-1.9374,0;.601,-.9428,0;-.3936,-1.0464,0;
Duplicates	DB08940_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08940_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08940_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08940_t0.sdf