CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193305 (2535793)

Formula C₁₈H₁₃F₃N₆

MW 370.34

InChIKey OETPQQUJZKEIEK-QFRPWYMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 5.0049

PSA 78.52

MR 95.7731

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.44516

PM7_Total_Energy_ev -4898.33233

PM7_Electronic_Energy_ev -33942.15774

PM7_Dipole_Debye 5.40977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 367.3

PM7_COSMO_Volue_cubic_ang 396.16

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 6.886

PM7_Global_Hardness_ev 3.443

PM7_Global_Softness_ev 0.2904443799012489

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -0.86075

PM7_Electrophilicity_ev 3.83223482428115

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

SMILES c1ccc(cc1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4ccccc4

Canonical_SMILES FC(c1[nH]c2c(n1)nc(c(n2)Nc1ccccc1)Nc1ccccc1)(F)F

InChI 1/C18H13F3N6/c19-18(20,21)17-26-15-16(27-17)25-14(23-12-9-5-2-6-10-12)13(24-15)22-11-7-3-1-4-8-11/h1-10H,(H3,22,23,24,25,26,27)/f/h22-23,26H

InChI_3D 1S/C18H13F3N6/c19-18(20,21)17-26-15-16(27-17)25-14(23-12-9-5-2-6-10-12)13(24-15)22-11-7-3-1-4-8-11/h1-10H,(H3,22,23,24,25,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,25,26,27,23,24,19,21,20,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20,21)(22,23)(24,25)(26,27)/F:2,1,5,6,3,4,9,10,7,8,12,11,16,15,14,13,17,18,25,26,27,24,23,21,19,22,20/E:(3,4)(5,6)(7,8)(9,10)(19,20,21)/rA:40nCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s15;;s17;s13d15;s13d17;s14d16;s14s17;s11s15;s12s16;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;/rC:-.8611,-3.5116,0;-.8762,4.5137,0;.0057,-3.0129,0;-1.7293,-3.0153,0;-.0073,4.0187,0;-1.7423,4.0136,0;.0043,-2.0077,0;-1.7307,-2.0101,0;-.0044,3.0135,0;-1.7394,3.0084,0;-.8639,-1.5012,0;-.8704,2.5033,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8675,1.5033,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-.8604,-4.0116,0;-.8777,5.0137,0;.4387,-3.2629,0;-2.1616,-3.2666,0;.4246,4.2706,0;-2.1757,4.263,0;.4377,-1.7584,0;-2.1648,-1.762,0;.4301,2.766,0;-2.1724,2.7585,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5193305

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193305.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193305.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193305.sdf

Formula	C₁₈H₁₃F₃N₆
MW	370.34
InChIKey	OETPQQUJZKEIEK-QFRPWYMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	5.0049
PSA	78.52
MR	95.7731
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.44516
PM7_Total_Energy_ev	-4898.33233
PM7_Electronic_Energy_ev	-33942.15774
PM7_Dipole_Debye	5.40977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	367.3
PM7_COSMO_Volue_cubic_ang	396.16
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	6.886
PM7_Global_Hardness_ev	3.443
PM7_Global_Softness_ev	0.2904443799012489
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-0.86075
PM7_Electrophilicity_ev	3.83223482428115
OPENEYE_Name	~{N}5,~{N}6-diphenyl-2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1ccc(cc1)Nc2c(nc3c(n2)nc([nH]3)C(F)(F)F)Nc4ccccc4
Canonical_SMILES	FC(c1[nH]c2c(n1)nc(c(n2)Nc1ccccc1)Nc1ccccc1)(F)F
InChI	1/C18H13F3N6/c19-18(20,21)17-26-15-16(27-17)25-14(23-12-9-5-2-6-10-12)13(24-15)22-11-7-3-1-4-8-11/h1-10H,(H3,22,23,24,25,26,27)/f/h22-23,26H
InChI_3D	1S/C18H13F3N6/c19-18(20,21)17-26-15-16(27-17)25-14(23-12-9-5-2-6-10-12)13(24-15)22-11-7-3-1-4-8-11/h1-10H,(H3,22,23,24,25,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,25,26,27,23,24,19,21,20,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20,21)(22,23)(24,25)(26,27)/F:2,1,5,6,3,4,9,10,7,8,12,11,16,15,14,13,17,18,25,26,27,24,23,21,19,22,20/E:(3,4)(5,6)(7,8)(9,10)(19,20,21)/rA:40nCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s15;;s17;s13d15;s13d17;s14d16;s14s17;s11s15;s12s16;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;/rC:-.8611,-3.5116,0;-.8762,4.5137,0;.0057,-3.0129,0;-1.7293,-3.0153,0;-.0073,4.0187,0;-1.7423,4.0136,0;.0043,-2.0077,0;-1.7307,-2.0101,0;-.0044,3.0135,0;-1.7394,3.0084,0;-.8639,-1.5012,0;-.8704,2.5033,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;.868,-.4979,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8675,1.5033,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-.8604,-4.0116,0;-.8777,5.0137,0;.4387,-3.2629,0;-2.1616,-3.2666,0;.4246,4.2706,0;-2.1757,4.263,0;.4377,-1.7584,0;-2.1648,-1.762,0;.4301,2.766,0;-2.1724,2.7585,0;2.8483,1.7923,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5193305
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193305.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193305.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193305.sdf