CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187282 (2529178)

Formula C₁₉H₁₁F₇N₆O

MW 472.33

InChIKey ZGMDFTAMQOFNON-DRVCWQMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 6.0426

PSA 87.75

MR 102.414

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.28436

PM7_Total_Energy_ev -7152.63099

PM7_Electronic_Energy_ev -48974.79505

PM7_Dipole_Debye 2.87309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -1.854

PM7_COSMO_Area_square_ang 420.36

PM7_COSMO_Volue_cubic_ang 461.84

PM7_Electron_Affinity_ev 1.854

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 4.0752071781100305

OPENEYE_Name ~{N}5-(2-fluorophenyl)-~{N}6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine

SMILES c1ccc(c(c1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4ccc(cc4)OC(F)(F)F)F

Canonical_SMILES Fc1ccccc1Nc1nc2nc([nH]c2nc1Nc1ccc(cc1)OC(F)(F)F)C(F)(F)F

InChI 1/C19H11F7N6O/c20-11-3-1-2-4-12(11)28-14-13(27-9-5-7-10(8-6-9)33-19(24,25)26)29-15-16(30-14)32-17(31-15)18(21,22)23/h1-8H,(H3,27,28,29,30,31,32)/f/h27-28,31H

InChI_3D 1S/C19H11F7N6O/c20-11-3-1-2-4-12(11)28-14-13(27-9-5-7-10(8-6-9)33-19(24,25)26)29-15-16(30-14)32-17(31-15)18(21,22)23/h1-8H,(H3,27,28,29,30,31,32)

AuxInfo 1/1/N:2,1,8,3,4,5,6,7,9,11,12,10,16,15,14,13,17,18,19,27,28,29,30,31,32,33,24,25,22,20,23,21,26/E:(5,6)(7,8)(21,22,23)(24,25,26)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFFHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;d13;;s15;;s17;;s13d15;s13d17;s14d16;s14s17;s9s16;s10s15;s11s19;s12;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s25;/rC:-1.7339,-3.0025,0;-.8701,-3.5064,0;-1.7352,-2.0025,0;-1.7393,2.9982,0;-.0043,3.0033,0;-1.7423,4.0034,0;-.0073,4.0085,0;.0012,-3.0051,0;-.8704,2.5033,0;-.8639,-1.5012,0;-.8762,4.5137,0;.0087,-2,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;-1.7488,6.7611,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8675,1.5033,0;-.8653,-.5012,0;-.8813,6.2637,0;.8755,-1.5013,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-2.2463,5.8937,0;-1.2513,7.6286,0;-2.6163,7.2586,0;-2.1673,-3.2518,0;-.8716,-4.0064,0;-2.1682,-1.7524,0;-2.1713,2.7464,0;.429,2.7539,0;-2.1767,4.2509,0;.4258,4.2585,0;.4331,-3.2571,0;2.8483,1.7923,0;-1.2998,1.252,0;-1.2987,-.2518,0;

Duplicates CHEMBL5187282

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187282.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187282.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187282.sdf

Formula	C₁₉H₁₁F₇N₆O
MW	472.33
InChIKey	ZGMDFTAMQOFNON-DRVCWQMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	6.0426
PSA	87.75
MR	102.414
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.28436
PM7_Total_Energy_ev	-7152.63099
PM7_Electronic_Energy_ev	-48974.79505
PM7_Dipole_Debye	2.87309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-1.854
PM7_COSMO_Area_square_ang	420.36
PM7_COSMO_Volue_cubic_ang	461.84
PM7_Electron_Affinity_ev	1.854
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	4.0752071781100305
OPENEYE_Name	~{N}5-(2-fluorophenyl)-~{N}6-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1ccc(c(c1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4ccc(cc4)OC(F)(F)F)F
Canonical_SMILES	Fc1ccccc1Nc1nc2nc([nH]c2nc1Nc1ccc(cc1)OC(F)(F)F)C(F)(F)F
InChI	1/C19H11F7N6O/c20-11-3-1-2-4-12(11)28-14-13(27-9-5-7-10(8-6-9)33-19(24,25)26)29-15-16(30-14)32-17(31-15)18(21,22)23/h1-8H,(H3,27,28,29,30,31,32)/f/h27-28,31H
InChI_3D	1S/C19H11F7N6O/c20-11-3-1-2-4-12(11)28-14-13(27-9-5-7-10(8-6-9)33-19(24,25)26)29-15-16(30-14)32-17(31-15)18(21,22)23/h1-8H,(H3,27,28,29,30,31,32)
AuxInfo	1/1/N:2,1,8,3,4,5,6,7,9,11,12,10,16,15,14,13,17,18,19,27,28,29,30,31,32,33,24,25,22,20,23,21,26/E:(5,6)(7,8)(21,22,23)(24,25,26)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFFHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;d13;;s15;;s17;;s13d15;s13d17;s14d16;s14s17;s9s16;s10s15;s11s19;s12;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s25;/rC:-1.7339,-3.0025,0;-.8701,-3.5064,0;-1.7352,-2.0025,0;-1.7393,2.9982,0;-.0043,3.0033,0;-1.7423,4.0034,0;-.0073,4.0085,0;.0012,-3.0051,0;-.8704,2.5033,0;-.8639,-1.5012,0;-.8762,4.5137,0;.0087,-2,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;-1.7488,6.7611,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8675,1.5033,0;-.8653,-.5012,0;-.8813,6.2637,0;.8755,-1.5013,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-2.2463,5.8937,0;-1.2513,7.6286,0;-2.6163,7.2586,0;-2.1673,-3.2518,0;-.8716,-4.0064,0;-2.1682,-1.7524,0;-2.1713,2.7464,0;.429,2.7539,0;-2.1767,4.2509,0;.4258,4.2585,0;.4331,-3.2571,0;2.8483,1.7923,0;-1.2998,1.252,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5187282
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187282.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187282.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187282.sdf