CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104710 (4903)

Formula C₁₉H₁₅N₃O₂S

MW 349.41

InChIKey GIRIKGXBRIWVOD-UHFFFAOYNA-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 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 5.2903

PSA 88.42

MR 99.0827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.20856

PM7_Total_Energy_ev -3859.7022

PM7_Electronic_Energy_ev -27701.86286

PM7_Dipole_Debye 4.62634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 360.78

PM7_COSMO_Volue_cubic_ang 396.32

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 3.22094506537326

OPENEYE_Name ~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-2-phenyl-thiazol-5-amine

SMILES c1ccc(cc1)c2ncc(s2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES COc1cc(ccc1c1cnco1)Nc1cnc(s1)c1ccccc1

InChI 1/C19H15N3O2S/c1-23-16-9-14(7-8-15(16)17-10-20-12-24-17)22-18-11-21-19(25-18)13-5-3-2-4-6-13/h2-12,22H,1H3

InChI_3D 1S/C19H15N3O2S/c1-23-16-9-14(7-8-15(16)17-10-20-12-24-17)22-18-11-21-19(25-18)13-5-3-2-4-6-13/h2-12,22H,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,7,6,8,9,10,11,12,14,13,15,16,17,18,20,21,22,24,23,25/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s7d8;s8d13;d9s13;d10;s12;;s9d11;s10d18;s14s17;s11s16;s15s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;/rC:-2.9653,7.5222,0;-3.9595,7.414,0;-2.3699,6.7187,0;-4.3623,6.4931,0;-2.7728,5.7977,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;-5.2495,3.5521,0;1.3131,.9519,0;-3.771,5.6803,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.3328,3.1525,0;-4.1718,4.7641,0;-.9344,3.8933,0;1.0014,0,0;-5.15,4.5486,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-3.6648,3.897,0;-2.7649,7.9802,0;-4.2554,7.8171,0;-1.8731,6.7749,0;-4.8594,6.4391,0;-2.4751,5.396,0;-1.8976,.0966,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;-5.6809,3.2993,0;1.7888,1.1058,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;

Duplicates CHEMBL104710

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104710.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104710.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104710.sdf

Formula	C₁₉H₁₅N₃O₂S
MW	349.41
InChIKey	GIRIKGXBRIWVOD-UHFFFAOYNA-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	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	5.2903
PSA	88.42
MR	99.0827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.20856
PM7_Total_Energy_ev	-3859.7022
PM7_Electronic_Energy_ev	-27701.86286
PM7_Dipole_Debye	4.62634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	360.78
PM7_COSMO_Volue_cubic_ang	396.32
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	3.22094506537326
OPENEYE_Name	~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-2-phenyl-thiazol-5-amine
SMILES	c1ccc(cc1)c2ncc(s2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	COc1cc(ccc1c1cnco1)Nc1cnc(s1)c1ccccc1
InChI	1/C19H15N3O2S/c1-23-16-9-14(7-8-15(16)17-10-20-12-24-17)22-18-11-21-19(25-18)13-5-3-2-4-6-13/h2-12,22H,1H3
InChI_3D	1S/C19H15N3O2S/c1-23-16-9-14(7-8-15(16)17-10-20-12-24-17)22-18-11-21-19(25-18)13-5-3-2-4-6-13/h2-12,22H,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,7,6,8,9,10,11,12,14,13,15,16,17,18,20,21,22,24,23,25/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s7d8;s8d13;d9s13;d10;s12;;s9d11;s10d18;s14s17;s11s16;s15s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;/rC:-2.9653,7.5222,0;-3.9595,7.414,0;-2.3699,6.7187,0;-4.3623,6.4931,0;-2.7728,5.7977,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;-5.2495,3.5521,0;1.3131,.9519,0;-3.771,5.6803,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.3328,3.1525,0;-4.1718,4.7641,0;-.9344,3.8933,0;1.0014,0,0;-5.15,4.5486,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-3.6648,3.897,0;-2.7649,7.9802,0;-4.2554,7.8171,0;-1.8731,6.7749,0;-4.8594,6.4391,0;-2.4751,5.396,0;-1.8976,.0966,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;-5.6809,3.2993,0;1.7888,1.1058,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;
Duplicates	CHEMBL104710
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104710.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104710.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104710.sdf