CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185884 (2527701)

Formula C₁₇H₁₁F₃N₆O₂

MW 388.31

InChIKey VOPIQEJVHKKQGH-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.5446

PSA 97.99

MR 93.1644

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.53932

PM7_Total_Energy_ev -5336.44748

PM7_Electronic_Energy_ev -37212.50898

PM7_Dipole_Debye 7.0404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -2.502

PM7_COSMO_Area_square_ang 362.38

PM7_COSMO_Volue_cubic_ang 403.53

PM7_Electron_Affinity_ev 2.502

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -5.804

PM7_Electronigativity_ev 5.804

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 5.100910963052695

OPENEYE_Name ~{N}6-phenyl-~{N}5-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

SMILES c1ccc(cc1)Nc2c(nc3c(n2)non3)Nc4cccc(c4)OC(F)(F)F

Canonical_SMILES FC(Oc1cccc(c1)Nc1nc2nonc2nc1Nc1ccccc1)(F)F

InChI 1/C17H11F3N6O2/c18-17(19,20)27-12-8-4-7-11(9-12)22-14-13(21-10-5-2-1-3-6-10)23-15-16(24-14)26-28-25-15/h1-9H,(H,21,23,25)(H,22,24,26)/f/h21-22H

InChI_3D 1S/C17H11F3N6O2/c18-17(19,20)27-12-8-4-7-11(9-12)22-14-13(21-10-5-2-1-3-6-10)23-15-16(24-14)26-28-25-15/h1-9H,(H,21,23,25)(H,22,24,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,26,27,28,22,23,18,19,20,21,25,24/E:(2,3)(5,6)(18,19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;;s15;;s13d15;s14d16;d13;d14;s10s15;s11s16;s20s21;s12s17;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;/rC:-.8762,3.5079,0;-.0073,3.0129,0;-1.7423,3.0078,0;.0079,-4.0071,0;-.0044,2.0077,0;-1.7394,2.0026,0;.0021,-3.0071,0;-.8612,-4.5122,0;-1.733,-3.0121,0;-.8704,1.4975,0;-.8639,-2.507,0;-1.7361,-4.0172,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;-3.2463,-5.8966,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;-.8653,-1.507,0;3.2858,-.5036,0;-3.2491,-4.8966,0;-2.2463,-5.8937,0;-4.2463,-5.8994,0;-3.2434,-6.8965,0;-.8777,4.0079,0;.4246,3.2648,0;-2.1757,3.2572,0;.4419,-4.2552,0;.4301,1.7602,0;-2.1724,1.7527,0;.4344,-2.7558,0;-.8583,-5.0122,0;-2.166,-2.7621,0;-1.2998,.2462,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5185884

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185884.sdf

Formula	C₁₇H₁₁F₃N₆O₂
MW	388.31
InChIKey	VOPIQEJVHKKQGH-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.5446
PSA	97.99
MR	93.1644
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.53932
PM7_Total_Energy_ev	-5336.44748
PM7_Electronic_Energy_ev	-37212.50898
PM7_Dipole_Debye	7.0404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-2.502
PM7_COSMO_Area_square_ang	362.38
PM7_COSMO_Volue_cubic_ang	403.53
PM7_Electron_Affinity_ev	2.502
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-5.804
PM7_Electronigativity_ev	5.804
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	5.100910963052695
OPENEYE_Name	~{N}6-phenyl-~{N}5-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILES	c1ccc(cc1)Nc2c(nc3c(n2)non3)Nc4cccc(c4)OC(F)(F)F
Canonical_SMILES	FC(Oc1cccc(c1)Nc1nc2nonc2nc1Nc1ccccc1)(F)F
InChI	1/C17H11F3N6O2/c18-17(19,20)27-12-8-4-7-11(9-12)22-14-13(21-10-5-2-1-3-6-10)23-15-16(24-14)26-28-25-15/h1-9H,(H,21,23,25)(H,22,24,26)/f/h21-22H
InChI_3D	1S/C17H11F3N6O2/c18-17(19,20)27-12-8-4-7-11(9-12)22-14-13(21-10-5-2-1-3-6-10)23-15-16(24-14)26-28-25-15/h1-9H,(H,21,23,25)(H,22,24,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,26,27,28,22,23,18,19,20,21,25,24/E:(2,3)(5,6)(18,19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;;s15;;s13d15;s14d16;d13;d14;s10s15;s11s16;s20s21;s12s17;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;/rC:-.8762,3.5079,0;-.0073,3.0129,0;-1.7423,3.0078,0;.0079,-4.0071,0;-.0044,2.0077,0;-1.7394,2.0026,0;.0021,-3.0071,0;-.8612,-4.5122,0;-1.733,-3.0121,0;-.8704,1.4975,0;-.8639,-2.507,0;-1.7361,-4.0172,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;-3.2463,-5.8966,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;-.8653,-1.507,0;3.2858,-.5036,0;-3.2491,-4.8966,0;-2.2463,-5.8937,0;-4.2463,-5.8994,0;-3.2434,-6.8965,0;-.8777,4.0079,0;.4246,3.2648,0;-2.1757,3.2572,0;.4419,-4.2552,0;.4301,1.7602,0;-2.1724,1.7527,0;.4344,-2.7558,0;-.8583,-5.0122,0;-2.166,-2.7621,0;-1.2998,.2462,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5185884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185884.sdf