CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190369 (2532579)

Formula C₁₈H₁₃F₃N₆O₂

MW 402.34

InChIKey SVAOTCYOPNQXFJ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

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 4.38

logP 4.853

PSA 97.99

MR 98.1304

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.61131

PM7_Total_Energy_ev -5486.61306

PM7_Electronic_Energy_ev -39360.92753

PM7_Dipole_Debye 6.8707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -2.475

PM7_COSMO_Area_square_ang 381.53

PM7_COSMO_Volue_cubic_ang 422.06

PM7_Electron_Affinity_ev 2.475

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -5.761

PM7_Electronigativity_ev 5.761

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 5.050079275715155

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

SMILES c1cc(cc(c1)Nc2c(nc3c(n2)non3)Nc4cccc(c4)OC(F)(F)F)C

Canonical_SMILES Cc1cccc(c1)Nc1nc2nonc2nc1Nc1cccc(c1)OC(F)(F)F

InChI 1/C18H13F3N6O2/c1-10-4-2-5-11(8-10)22-14-15(25-17-16(24-14)26-29-27-17)23-12-6-3-7-13(9-12)28-18(19,20)21/h2-9H,1H3,(H,22,24,26)(H,23,25,27)/f/h22-23H

InChI_3D 1S/C18H13F3N6O2/c1-10-4-2-5-11(8-10)22-14-15(25-17-16(24-14)26-29-27-17)23-12-6-3-7-13(9-12)28-18(19,20)21/h2-9H,1H3,(H,22,24,26)(H,23,25,27)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,18,27,28,29,23,24,19,20,21,22,26,25/E:(19,20,21)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5d8;d6s8;;s13;;s15;s9;;s13d15;s14d16;d13;d14;s10s15;s11s16;s21s22;s12s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s23;s24;/rC:-1.7423,3.0078,0;.0079,-4.0071,0;-.8762,3.5079,0;-1.7394,2.0026,0;.0021,-3.0071,0;-.8612,-4.5122,0;-.0044,2.0077,0;-1.733,-3.0121,0;-.0073,3.0129,0;-.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;.8565,3.5167,0;-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;-2.1757,3.2572,0;.4419,-4.2552,0;-.8777,4.0079,0;-2.1724,1.7527,0;.4344,-2.7558,0;-.8583,-5.0122,0;.4301,1.7602,0;-2.166,-2.7621,0;.6047,3.9486,0;1.1084,3.0847,0;1.2885,3.7686,0;-1.2998,.2462,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5190369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190369.sdf

Formula	C₁₈H₁₃F₃N₆O₂
MW	402.34
InChIKey	SVAOTCYOPNQXFJ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
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	4.38
logP	4.853
PSA	97.99
MR	98.1304
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.61131
PM7_Total_Energy_ev	-5486.61306
PM7_Electronic_Energy_ev	-39360.92753
PM7_Dipole_Debye	6.8707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-2.475
PM7_COSMO_Area_square_ang	381.53
PM7_COSMO_Volue_cubic_ang	422.06
PM7_Electron_Affinity_ev	2.475
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-5.761
PM7_Electronigativity_ev	5.761
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	5.050079275715155
OPENEYE_Name	~{N}6-(m-tolyl)-~{N}5-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILES	c1cc(cc(c1)Nc2c(nc3c(n2)non3)Nc4cccc(c4)OC(F)(F)F)C
Canonical_SMILES	Cc1cccc(c1)Nc1nc2nonc2nc1Nc1cccc(c1)OC(F)(F)F
InChI	1/C18H13F3N6O2/c1-10-4-2-5-11(8-10)22-14-15(25-17-16(24-14)26-29-27-17)23-12-6-3-7-13(9-12)28-18(19,20)21/h2-9H,1H3,(H,22,24,26)(H,23,25,27)/f/h22-23H
InChI_3D	1S/C18H13F3N6O2/c1-10-4-2-5-11(8-10)22-14-15(25-17-16(24-14)26-29-27-17)23-12-6-3-7-13(9-12)28-18(19,20)21/h2-9H,1H3,(H,22,24,26)(H,23,25,27)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,18,27,28,29,23,24,19,20,21,22,26,25/E:(19,20,21)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5d8;d6s8;;s13;;s15;s9;;s13d15;s14d16;d13;d14;s10s15;s11s16;s21s22;s12s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s23;s24;/rC:-1.7423,3.0078,0;.0079,-4.0071,0;-.8762,3.5079,0;-1.7394,2.0026,0;.0021,-3.0071,0;-.8612,-4.5122,0;-.0044,2.0077,0;-1.733,-3.0121,0;-.0073,3.0129,0;-.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;.8565,3.5167,0;-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;-2.1757,3.2572,0;.4419,-4.2552,0;-.8777,4.0079,0;-2.1724,1.7527,0;.4344,-2.7558,0;-.8583,-5.0122,0;.4301,1.7602,0;-2.166,-2.7621,0;.6047,3.9486,0;1.1084,3.0847,0;1.2885,3.7686,0;-1.2998,.2462,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5190369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190369.sdf