CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3847_s0 (1520)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey UXIYKMARWUSIKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

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 3.67

logP 3.3757

PSA 56.85

MR 97.045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.87564

PM7_Total_Energy_ev -3913.98603

PM7_Electronic_Energy_ev -27400.52884

PM7_Dipole_Debye 2.47838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 389.51

PM7_COSMO_Volue_cubic_ang 409.97

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 2.4724819277108434

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

SMILES c1cc(ccc1C2=NC(CO2)C)OCCCCCc3cc(no3)C

Canonical_SMILES C[C@@H]1COC(=N1)c1ccc(cc1)OCCCCCc1onc(c1)C

InChI 1/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3

InChI_3D 1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:13,14,17,16,18,15,1,2,3,4,19,5,11,8,12,6,7,9,10,21,20,24,23,22/E:(7,8)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;s12;s9;s15;s16;s17;s18;d8;d10s12;s9s20;s10s11;s7s19;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;-6.6825,8.337,0;-7.6609,8.13,0;1.5883,-.8097,0;-9.4109,8.1285,0;-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;-6.8376,8.8124,0;-6.2264,8.5418,0;-7.7131,8.6272,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.4105,7.6285,0;-9.4113,8.6285,0;-9.9109,8.128,0;-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 ChEBI3847_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3847_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3847_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3847_s0.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	UXIYKMARWUSIKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
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	3.67
logP	3.3757
PSA	56.85
MR	97.045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.87564
PM7_Total_Energy_ev	-3913.98603
PM7_Electronic_Energy_ev	-27400.52884
PM7_Dipole_Debye	2.47838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	389.51
PM7_COSMO_Volue_cubic_ang	409.97
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	2.4724819277108434
OPENEYE_Name	3-methyl-5-[5-[4-[(4~{R})-4-methyl-4,5-dihydrooxazol-2-yl]phenoxy]pentyl]isoxazole
SMILES	c1cc(ccc1C2=NC(CO2)C)OCCCCCc3cc(no3)C
Canonical_SMILES	C[C@@H]1COC(=N1)c1ccc(cc1)OCCCCCc1onc(c1)C
InChI	1/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3
InChI_3D	1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:13,14,17,16,18,15,1,2,3,4,19,5,11,8,12,6,7,9,10,21,20,24,23,22/E:(7,8)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;s12;s9;s15;s16;s17;s18;d8;d10s12;s9s20;s10s11;s7s19;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;-6.6825,8.337,0;-7.6609,8.13,0;1.5883,-.8097,0;-9.4109,8.1285,0;-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;-6.8376,8.8124,0;-6.2264,8.5418,0;-7.7131,8.6272,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.4105,7.6285,0;-9.4113,8.6285,0;-9.9109,8.128,0;-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	ChEBI3847_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3847_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3847_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3847_s0.sdf