CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107337 (7822)

Formula C₁₉H₁₅N₃O₃

MW 333.35

InChIKey LKIKTWRRIPLRCL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.8218

PSA 73.32

MR 93.4717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.66288

PM7_Total_Energy_ev -3976.9172

PM7_Electronic_Energy_ev -28113.07605

PM7_Dipole_Debye 7.66913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 352.22

PM7_COSMO_Volue_cubic_ang 380.04

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 3.022131200867444

OPENEYE_Name ~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-isoxazol-3-amine

SMILES c1ccc(cc1)c2cc(no2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES COc1cc(ccc1c1ocnc1)Nc1noc(c1)c1ccccc1

InChI 1/C19H15N3O3/c1-23-17-9-14(7-8-15(17)18-11-20-12-24-18)21-19-10-16(25-22-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H15N3O3/c1-23-17-9-14(7-8-15(17)18-11-20-12-24-18)21-19-10-16(25-22-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)

AuxInfo 1/1/N:19,1,2,3,4,5,7,6,8,9,10,11,12,14,13,16,15,17,18,20,22,21,25,23,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s7d8;s8d13;d9s12;d10s13;s9;;s10d11;d18;s14s18;s11s17;s16s21;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;1.3622,-3.4482,0;1.7661,-2.5334,0;.1808,-1.8281,0;;.4642,-5.3313,0;-1.1206,-5.6759,0;-1.2577,1.2604,0;.3626,-3.5535,0;1.1805,-1.7228,0;-.2332,-2.744,0;-.3065,.9518,0;-.0412,-4.4684,0;1.0015,0,0;-1.8157,-2.0399,0;-.2032,-6.0779,0;1.3133,.9518,0;1.5883,-.8097,0;-1.0196,-4.6765,0;.5008,1.5426,0;-1.2277,-2.8488,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;1.6568,-3.8522,0;2.2634,-2.481,0;-.112,-1.4228,0;-.2944,-.4041,0;.9617,-5.3811,0;-1.5524,-5.928,0;-1.4113,-1.7459,0;-2.2201,-2.3339,0;-2.1097,-1.6355,0;2.0856,-.7581,0;

Duplicates CHEMBL107337

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107337.sdf

Formula	C₁₉H₁₅N₃O₃
MW	333.35
InChIKey	LKIKTWRRIPLRCL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.8218
PSA	73.32
MR	93.4717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.66288
PM7_Total_Energy_ev	-3976.9172
PM7_Electronic_Energy_ev	-28113.07605
PM7_Dipole_Debye	7.66913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	352.22
PM7_COSMO_Volue_cubic_ang	380.04
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	3.022131200867444
OPENEYE_Name	~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-isoxazol-3-amine
SMILES	c1ccc(cc1)c2cc(no2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	COc1cc(ccc1c1ocnc1)Nc1noc(c1)c1ccccc1
InChI	1/C19H15N3O3/c1-23-17-9-14(7-8-15(17)18-11-20-12-24-18)21-19-10-16(25-22-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H15N3O3/c1-23-17-9-14(7-8-15(17)18-11-20-12-24-18)21-19-10-16(25-22-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)
AuxInfo	1/1/N:19,1,2,3,4,5,7,6,8,9,10,11,12,14,13,16,15,17,18,20,22,21,25,23,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s7d8;s8d13;d9s12;d10s13;s9;;s10d11;d18;s14s18;s11s17;s16s21;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;1.3622,-3.4482,0;1.7661,-2.5334,0;.1808,-1.8281,0;;.4642,-5.3313,0;-1.1206,-5.6759,0;-1.2577,1.2604,0;.3626,-3.5535,0;1.1805,-1.7228,0;-.2332,-2.744,0;-.3065,.9518,0;-.0412,-4.4684,0;1.0015,0,0;-1.8157,-2.0399,0;-.2032,-6.0779,0;1.3133,.9518,0;1.5883,-.8097,0;-1.0196,-4.6765,0;.5008,1.5426,0;-1.2277,-2.8488,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;1.6568,-3.8522,0;2.2634,-2.481,0;-.112,-1.4228,0;-.2944,-.4041,0;.9617,-5.3811,0;-1.5524,-5.928,0;-1.4113,-1.7459,0;-2.2201,-2.3339,0;-2.1097,-1.6355,0;2.0856,-.7581,0;
Duplicates	CHEMBL107337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107337.sdf