CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08715 (8339)

Formula C₁₉H₂₂N₂O₃

MW 326.39

InChIKey SLPKYEWAKMNCPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.5748

PSA 61.29

MR 92.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.01783

PM7_Total_Energy_ev -3886.88313

PM7_Electronic_Energy_ev -28216.3526

PM7_Dipole_Debye 3.11239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 374.58

PM7_COSMO_Volue_cubic_ang 404.32

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.617

PM7_Electronigativity_ev 4.617

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.5185124054820416

OPENEYE_Name 4-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-2-methyl-oxazole

SMILES c1c(cc(c(c1C)OCCCc2cc(no2)C)C)c3coc(n3)C

Canonical_SMILES Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1coc(n1)C

InChI 1/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3

InChI_3D 1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,18,17,19,1,2,3,4,6,7,10,12,5,11,9,8,20,21,24,22,23/E:(1,2)(8,9)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d6s7;d4s5;s3;d3;;s6;s7;s10;s12;s11;s17;s18;s9d12;d10;s4s12;s11s21;s8s19;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-4.822,-1.2681,0;-4.4606,-2.9651,0;;-6.5136,-3.3417,0;-5.1279,-2.2202,0;-3.8389,-1.0587,0;-3.4775,-2.7557,0;-3.1616,-1.8014,0;-6.106,-2.4285,0;1.0015,0,0;-.3065,.9518,0;-7.719,-2.2601,0;-3.5331,-.1066,0;-2.8102,-3.5005,0;1.5883,-.8097,0;-8.6328,-1.8538,0;-1.2577,1.2604,0;-1.5663,.3092,0;-1.8749,-.6419,0;-6.8513,-1.7598,0;1.3133,.9518,0;-7.5089,-3.2423,0;.5008,1.5426,0;-2.1836,-1.5931,0;-5.1573,-.8972,0;-4.6156,-3.4404,0;-.2944,-.4041,0;-6.2626,-3.7742,0;-4.0091,.0463,0;-3.057,-.2596,0;-3.3802,.3694,0;-2.4378,-3.1669,0;-3.1827,-3.8341,0;-2.4766,-3.8729,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.8359,-2.3106,0;-8.4296,-1.3969,0;-9.0896,-1.6506,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.3993,-.7963,0;-2.3505,-.4876,0;

Duplicates DB08715

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08715.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08715.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08715.sdf

Formula	C₁₉H₂₂N₂O₃
MW	326.39
InChIKey	SLPKYEWAKMNCPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.5748
PSA	61.29
MR	92.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.01783
PM7_Total_Energy_ev	-3886.88313
PM7_Electronic_Energy_ev	-28216.3526
PM7_Dipole_Debye	3.11239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	374.58
PM7_COSMO_Volue_cubic_ang	404.32
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.617
PM7_Electronigativity_ev	4.617
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.5185124054820416
OPENEYE_Name	4-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-2-methyl-oxazole
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)C)C)c3coc(n3)C
Canonical_SMILES	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1coc(n1)C
InChI	1/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3
InChI_3D	1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,18,17,19,1,2,3,4,6,7,10,12,5,11,9,8,20,21,24,22,23/E:(1,2)(8,9)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d6s7;d4s5;s3;d3;;s6;s7;s10;s12;s11;s17;s18;s9d12;d10;s4s12;s11s21;s8s19;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-4.822,-1.2681,0;-4.4606,-2.9651,0;;-6.5136,-3.3417,0;-5.1279,-2.2202,0;-3.8389,-1.0587,0;-3.4775,-2.7557,0;-3.1616,-1.8014,0;-6.106,-2.4285,0;1.0015,0,0;-.3065,.9518,0;-7.719,-2.2601,0;-3.5331,-.1066,0;-2.8102,-3.5005,0;1.5883,-.8097,0;-8.6328,-1.8538,0;-1.2577,1.2604,0;-1.5663,.3092,0;-1.8749,-.6419,0;-6.8513,-1.7598,0;1.3133,.9518,0;-7.5089,-3.2423,0;.5008,1.5426,0;-2.1836,-1.5931,0;-5.1573,-.8972,0;-4.6156,-3.4404,0;-.2944,-.4041,0;-6.2626,-3.7742,0;-4.0091,.0463,0;-3.057,-.2596,0;-3.3802,.3694,0;-2.4378,-3.1669,0;-3.1827,-3.8341,0;-2.4766,-3.8729,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.8359,-2.3106,0;-8.4296,-1.3969,0;-9.0896,-1.6506,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.3993,-.7963,0;-2.3505,-.4876,0;
Duplicates	DB08715
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08715.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08715.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08715.sdf