CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03585_s0_t0 (3865)

Formula C₁₉H₂₀N₂O₃

MW 324.38

InChIKey HFHZKZSRXITVMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.6234

PSA 60.85

MR 99.784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.53975

PM7_Total_Energy_ev -3860.81822

PM7_Electronic_Energy_ev -30260.58269

PM7_Dipole_Debye 1.84077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 339.67

PM7_COSMO_Volue_cubic_ang 391.46

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 2.643006427944312

OPENEYE_Name (4~{S})-4-butyl-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-3,5-dione

SMILES c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccc(cc3)O)CCCC

Canonical_SMILES CCCC[C@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1

InChI 1/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3

InChI_3D 1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:16,18,19,1,2,3,4,5,17,6,7,8,9,10,11,12,15,13,14,20,21,24,22,23/E:(5,6)(7,8)(10,11)(12,13)/rA:44cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13s14;;s15;s16;s17s18;s10s13;s11s14s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;2.9784,1.4902,0;.4993,2.5426,0;.4962,4.553,0;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;.4947,5.553,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.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;.0613,5.8023,0;

Duplicates DB03585_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03585_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03585_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03585_s0_t0.sdf

Formula	C₁₉H₂₀N₂O₃
MW	324.38
InChIKey	HFHZKZSRXITVMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.6234
PSA	60.85
MR	99.784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.53975
PM7_Total_Energy_ev	-3860.81822
PM7_Electronic_Energy_ev	-30260.58269
PM7_Dipole_Debye	1.84077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	339.67
PM7_COSMO_Volue_cubic_ang	391.46
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	2.643006427944312
OPENEYE_Name	(4~{S})-4-butyl-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-3,5-dione
SMILES	c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccc(cc3)O)CCCC
Canonical_SMILES	CCCC[C@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1
InChI	1/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
InChI_3D	1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:16,18,19,1,2,3,4,5,17,6,7,8,9,10,11,12,15,13,14,20,21,24,22,23/E:(5,6)(7,8)(10,11)(12,13)/rA:44cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13s14;;s15;s16;s17s18;s10s13;s11s14s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;2.9784,1.4902,0;.4993,2.5426,0;.4962,4.553,0;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;.4947,5.553,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.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;.0613,5.8023,0;
Duplicates	DB03585_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03585_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03585_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03585_s0_t0.sdf