CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08720 (8343)

Formula C₁₈H₂₂N₂O₃

MW 314.38

InChIKey IWZDYGHUSXWPPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.9872

PSA 56.85

MR 92.238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.96919

PM7_Total_Energy_ev -3763.9935

PM7_Electronic_Energy_ev -25574.63161

PM7_Dipole_Debye 2.84459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 371.32

PM7_COSMO_Volue_cubic_ang 390.71

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 2.4902898999658976

OPENEYE_Name 5-[5-[4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole

SMILES c1cc(ccc1C2=NCCO2)OCCCCCc3cc(no3)C

Canonical_SMILES Cc1noc(c1)CCCCCOc1ccc(cc1)C1=NCCO1

InChI 1/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3

InChI_3D 1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3

AuxInfo 1/0/N:13,16,15,17,14,1,2,3,4,11,18,12,5,8,6,7,9,10,20,19,23,22,21/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;s9;s14;s15;s16;s17;d8;d10s11;s9s19;s10s12;s7s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-5.6886,5.442,0;-7.3855,5.0806,0;-5.4792,4.4589,0;-7.1761,4.0975,0;;-6.6407,5.7479,0;-6.2219,3.7816,0;1.0015,0,0;-.3065,.9518,0;-6.849,6.726,0;-7.6609,8.13,0;-6.6825,8.337,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;1.3133,.9518,0;-7.7638,7.1339,0;.5008,1.5426,0;-6.1779,7.4733,0;-6.0136,2.8036,0;-5.3177,5.7773,0;-7.8609,5.2356,0;-5.0032,4.306,0;-7.5486,3.7638,0;-.2944,-.4041,0;-8.1609,8.1295,0;-7.7131,8.6272,0;-6.8376,8.8124,0;-6.2264,8.5418,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;

Duplicates DB08720

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08720.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08720.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08720.sdf

Formula	C₁₈H₂₂N₂O₃
MW	314.38
InChIKey	IWZDYGHUSXWPPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.9872
PSA	56.85
MR	92.238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.96919
PM7_Total_Energy_ev	-3763.9935
PM7_Electronic_Energy_ev	-25574.63161
PM7_Dipole_Debye	2.84459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	371.32
PM7_COSMO_Volue_cubic_ang	390.71
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	2.4902898999658976
OPENEYE_Name	5-[5-[4-(4,5-dihydrooxazol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
SMILES	c1cc(ccc1C2=NCCO2)OCCCCCc3cc(no3)C
Canonical_SMILES	Cc1noc(c1)CCCCCOc1ccc(cc1)C1=NCCO1
InChI	1/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3
InChI_3D	1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3
AuxInfo	1/0/N:13,16,15,17,14,1,2,3,4,11,18,12,5,8,6,7,9,10,20,19,23,22,21/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;s9;s14;s15;s16;s17;d8;d10s11;s9s19;s10s12;s7s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-5.6886,5.442,0;-7.3855,5.0806,0;-5.4792,4.4589,0;-7.1761,4.0975,0;;-6.6407,5.7479,0;-6.2219,3.7816,0;1.0015,0,0;-.3065,.9518,0;-6.849,6.726,0;-7.6609,8.13,0;-6.6825,8.337,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;1.3133,.9518,0;-7.7638,7.1339,0;.5008,1.5426,0;-6.1779,7.4733,0;-6.0136,2.8036,0;-5.3177,5.7773,0;-7.8609,5.2356,0;-5.0032,4.306,0;-7.5486,3.7638,0;-.2944,-.4041,0;-8.1609,8.1295,0;-7.7131,8.6272,0;-6.8376,8.8124,0;-6.2264,8.5418,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;
Duplicates	DB08720
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08720.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08720.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08720.sdf