CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109335 (10022)

Formula C₂₀H₁₄N₄O₂

MW 342.36

InChIKey ZQJWHQAKYGJXDT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 5.2945

PSA 79.88

MR 98.8364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.7258

PM7_Total_Energy_ev -3977.92795

PM7_Electronic_Energy_ev -28468.32153

PM7_Dipole_Debye 4.22367

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 358.11

PM7_COSMO_Volue_cubic_ang 387.63

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 2.6956881533101047

OPENEYE_Name ~{N}-(3-oxazol-5-yl-1~{H}-indol-6-yl)-5-phenyl-oxazol-2-amine

SMILES c1ccc(cc1)c2cnc(o2)Nc3ccc4c(c[nH]c4c3)c5cnco5

Canonical_SMILES c1ccc(cc1)c1cnc(o1)Nc1ccc2c(c1)[nH]cc2c1cnco1

InChI 1/C20H14N4O2/c1-2-4-13(5-3-1)18-11-23-20(26-18)24-14-6-7-15-16(9-22-17(15)8-14)19-10-21-12-25-19/h1-12,22H,(H,23,24)/f/h24H

InChI_3D 1S/C20H14N4O2/c1-2-4-13(5-3-1)18-11-23-20(26-18)24-14-6-7-15-16(9-22-17(15)8-14)19-10-21-12-25-19/h1-12,22H,(H,23,24)

AuxInfo 1/1/N:1,2,3,5,6,7,4,8,11,9,10,12,14,17,13,15,16,19,18,20,21,23,22,24,25,26/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;;s4;d5s6;d11s13;s8d13;s7d8;d9s15;d10s14;;s9d12;s10d20;s11s16;s17s20;s12s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:-6.3101,.9579,0;-5.7285,1.7713,0;-5.9018,.045,0;.868,-.4978,0;-4.7283,1.6709,0;-4.9016,-.0554,0;;.868,1.5138,0;2.4125,-2.0708,0;-2.8134,-.2081,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;-4.3098,.7571,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;-3.3148,.6572,0;-1.732,1.0007,0;3.0007,-2.8812,0;-1.8348,.0043,0;2.6938,1.3169,0;-.8675,1.5032,0;3.955,-1.5698,0;-2.6512,1.4056,0;-6.8076,1.0078,0;-5.9346,2.2269,0;-6.1944,-.3604,0;.8677,-.9978,0;-4.4375,2.0777,0;-4.6975,-.5118,0;-.4327,-.2506,0;.868,2.0138,0;1.9125,-2.0699,0;-3.0154,-.6654,0;3.7858,.5023,0;4.3582,-2.8689,0;2.8483,1.7924,0;-.869,2.0032,0;

Duplicates CHEMBL109335

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109335.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109335.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109335.sdf

Formula	C₂₀H₁₄N₄O₂
MW	342.36
InChIKey	ZQJWHQAKYGJXDT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	5.2945
PSA	79.88
MR	98.8364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.7258
PM7_Total_Energy_ev	-3977.92795
PM7_Electronic_Energy_ev	-28468.32153
PM7_Dipole_Debye	4.22367
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	358.11
PM7_COSMO_Volue_cubic_ang	387.63
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	2.6956881533101047
OPENEYE_Name	~{N}-(3-oxazol-5-yl-1~{H}-indol-6-yl)-5-phenyl-oxazol-2-amine
SMILES	c1ccc(cc1)c2cnc(o2)Nc3ccc4c(c[nH]c4c3)c5cnco5
Canonical_SMILES	c1ccc(cc1)c1cnc(o1)Nc1ccc2c(c1)[nH]cc2c1cnco1
InChI	1/C20H14N4O2/c1-2-4-13(5-3-1)18-11-23-20(26-18)24-14-6-7-15-16(9-22-17(15)8-14)19-10-21-12-25-19/h1-12,22H,(H,23,24)/f/h24H
InChI_3D	1S/C20H14N4O2/c1-2-4-13(5-3-1)18-11-23-20(26-18)24-14-6-7-15-16(9-22-17(15)8-14)19-10-21-12-25-19/h1-12,22H,(H,23,24)
AuxInfo	1/1/N:1,2,3,5,6,7,4,8,11,9,10,12,14,17,13,15,16,19,18,20,21,23,22,24,25,26/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;;s4;d5s6;d11s13;s8d13;s7d8;d9s15;d10s14;;s9d12;s10d20;s11s16;s17s20;s12s18;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:-6.3101,.9579,0;-5.7285,1.7713,0;-5.9018,.045,0;.868,-.4978,0;-4.7283,1.6709,0;-4.9016,-.0554,0;;.868,1.5138,0;2.4125,-2.0708,0;-2.8134,-.2081,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;-4.3098,.7571,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;-3.3148,.6572,0;-1.732,1.0007,0;3.0007,-2.8812,0;-1.8348,.0043,0;2.6938,1.3169,0;-.8675,1.5032,0;3.955,-1.5698,0;-2.6512,1.4056,0;-6.8076,1.0078,0;-5.9346,2.2269,0;-6.1944,-.3604,0;.8677,-.9978,0;-4.4375,2.0777,0;-4.6975,-.5118,0;-.4327,-.2506,0;.868,2.0138,0;1.9125,-2.0699,0;-3.0154,-.6654,0;3.7858,.5023,0;4.3582,-2.8689,0;2.8483,1.7924,0;-.869,2.0032,0;
Duplicates	CHEMBL109335
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109335.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109335.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109335.sdf