CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199271 (2542233)

Formula C₂₁H₁₁F₁₁N₆

MW 556.36

InChIKey DKONKFMBFUIOTH-UBXIPSODNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.15

logP 7.3311

PSA 67.66

MR 110.594

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.17625

PM7_Total_Energy_ev -8966.41129

PM7_Electronic_Energy_ev -65064.11228

PM7_Dipole_Debye 6.35418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -1.976

PM7_COSMO_Area_square_ang 464.83

PM7_COSMO_Volue_cubic_ang 534.02

PM7_Electron_Affinity_ev 1.976

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -5.52

PM7_Electronigativity_ev 5.52

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 4.298871331828442

OPENEYE_Name ~{N}5,~{N}6-bis[2-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine

SMILES c1cc(c(cc1C(F)(F)F)Nc2c(nc3c(n2)nc(n3C)C(F)(F)F)Nc4cc(ccc4F)C(F)(F)F)F

Canonical_SMILES Fc1ccc(cc1Nc1nc2c(nc1Nc1cc(ccc1F)C(F)(F)F)nc(n2C)C(F)(F)F)C(F)(F)F

InChI 1/C21H11F11N6/c1-38-17-16(37-18(38)21(30,31)32)35-14(33-12-6-8(19(24,25)26)2-4-10(12)22)15(36-17)34-13-7-9(20(27,28)29)3-5-11(13)23/h2-7H,1H3,(H,33,35)(H,34,36)/f/h33-34H

InChI_3D 1S/C21H11F11N6/c1-38-17-16(37-18(38)21(30,31)32)35-14(33-12-6-8(19(24,25)26)2-4-10(12)22)15(36-17)34-13-7-9(20(27,28)29)3-5-11(13)23/h2-7H,1H3,(H,33,35)(H,34,36)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,11,12,9,10,15,16,13,14,17,19,20,21,28,29,30,31,32,33,34,35,36,37,38,26,27,22,24,23,25/E:(24,25,26)(27,28,29)(30,31,32)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFFHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;d13;;s15;;;s7;s8;s17;s13d15;s13d17;s14d16;s14s17s18;s9s15;s10s16;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s18;s18;s18;s26;s27;/rC:-.8701,-3.5064,0;-.8852,4.5084,0;.0012,-3.0051,0;-.0117,4.0109,0;-1.7352,-2.0025,0;-1.7438,3.0008,0;-1.7339,-3.0025,0;-1.7468,4.0008,0;-.8639,-1.5012,0;-.8704,2.5033,0;.0087,-2,0;.0001,3.0058,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;-2.6007,-3.5012,0;-2.6157,4.4957,0;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;.8755,-1.5013,0;.8691,2.5109,0;-3.0993,-2.6344,0;-2.102,-4.368,0;-3.4675,-3.9998,0;-3.1107,3.6268,0;-2.1208,5.3646,0;-3.4847,4.9906,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-.8716,-4.0064,0;-.8888,5.0084,0;.4331,-3.2571,0;.4191,4.2647,0;-2.1682,-1.7524,0;-2.1758,2.7489,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-1.2987,-.2518,0;-1.2998,1.252,0;

Duplicates CHEMBL5199271

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199271.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199271.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199271.sdf

Formula	C₂₁H₁₁F₁₁N₆
MW	556.36
InChIKey	DKONKFMBFUIOTH-UBXIPSODNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.15
logP	7.3311
PSA	67.66
MR	110.594
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.17625
PM7_Total_Energy_ev	-8966.41129
PM7_Electronic_Energy_ev	-65064.11228
PM7_Dipole_Debye	6.35418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-1.976
PM7_COSMO_Area_square_ang	464.83
PM7_COSMO_Volue_cubic_ang	534.02
PM7_Electron_Affinity_ev	1.976
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-5.52
PM7_Electronigativity_ev	5.52
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	4.298871331828442
OPENEYE_Name	~{N}5,~{N}6-bis[2-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
SMILES	c1cc(c(cc1C(F)(F)F)Nc2c(nc3c(n2)nc(n3C)C(F)(F)F)Nc4cc(ccc4F)C(F)(F)F)F
Canonical_SMILES	Fc1ccc(cc1Nc1nc2c(nc1Nc1cc(ccc1F)C(F)(F)F)nc(n2C)C(F)(F)F)C(F)(F)F
InChI	1/C21H11F11N6/c1-38-17-16(37-18(38)21(30,31)32)35-14(33-12-6-8(19(24,25)26)2-4-10(12)22)15(36-17)34-13-7-9(20(27,28)29)3-5-11(13)23/h2-7H,1H3,(H,33,35)(H,34,36)/f/h33-34H
InChI_3D	1S/C21H11F11N6/c1-38-17-16(37-18(38)21(30,31)32)35-14(33-12-6-8(19(24,25)26)2-4-10(12)22)15(36-17)34-13-7-9(20(27,28)29)3-5-11(13)23/h2-7H,1H3,(H,33,35)(H,34,36)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,11,12,9,10,15,16,13,14,17,19,20,21,28,29,30,31,32,33,34,35,36,37,38,26,27,22,24,23,25/E:(24,25,26)(27,28,29)(30,31,32)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFFFFFFFHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;d13;;s15;;;s7;s8;s17;s13d15;s13d17;s14d16;s14s17s18;s9s15;s10s16;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s18;s18;s18;s26;s27;/rC:-.8701,-3.5064,0;-.8852,4.5084,0;.0012,-3.0051,0;-.0117,4.0109,0;-1.7352,-2.0025,0;-1.7438,3.0008,0;-1.7339,-3.0025,0;-1.7468,4.0008,0;-.8639,-1.5012,0;-.8704,2.5033,0;.0087,-2,0;.0001,3.0058,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;-2.6007,-3.5012,0;-2.6157,4.4957,0;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;.8755,-1.5013,0;.8691,2.5109,0;-3.0993,-2.6344,0;-2.102,-4.368,0;-3.4675,-3.9998,0;-3.1107,3.6268,0;-2.1208,5.3646,0;-3.4847,4.9906,0;4.2857,1.5023,0;4.2859,-.4977,0;5.2858,.5023,0;-.8716,-4.0064,0;-.8888,5.0084,0;.4331,-3.2571,0;.4191,4.2647,0;-2.1682,-1.7524,0;-2.1758,2.7489,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-1.2987,-.2518,0;-1.2998,1.252,0;
Duplicates	CHEMBL5199271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199271.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199271.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199271.sdf