CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191654_s0_t0 (2533989)

Formula C₂₂H₂₄F₄N₆

MW 448.47

InChIKey ILVUGGZAGRLTGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.1668

PSA 62.63

MR 111.168

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.34257

PM7_Total_Energy_ev -6003.60944

PM7_Electronic_Energy_ev -49202.66665

PM7_Dipole_Debye 9.21863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 418.5

PM7_COSMO_Volue_cubic_ang 522.82

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 3.078356736916884

OPENEYE_Name (1~{R})-1-(1-cyclohexyl-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)-~{N}-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-~{N}-methyl-1-(3-pyridyl)methanamine

SMILES c1cc(cnc1)C(c2[n-]nn[n+]2C3CCCCC3)N(C)Cc4cc(ccc4F)C(F)(F)F

Canonical_SMILES CN([C@@H](c1[nH]nnn1C1CCCCC1)c1cccnc1)Cc1cc(ccc1F)C(F)(F)F

InChI 1/C22H24F4N6/c1-31(14-16-12-17(22(24,25)26)9-10-19(16)23)20(15-6-5-11-27-13-15)21-28-29-30-32(21)18-7-3-2-4-8-18/h5-6,9-13,18,20H,2-4,7-8,14H2,1H3

InChI_3D 1S/C22H25F4N6/c1-31(14-16-12-17(22(24,25)26)9-10-19(16)23)20(15-6-5-11-27-13-15)21-28-29-30-32(21)18-7-3-2-4-8-18/h5-6,9-13,18,20H,2-4,7-8,14H2,1H3,(H,28,29,30)/t20-/m1/s1

AuxInfo 1/1/N:19,13,14,15,1,2,16,17,3,4,6,5,7,20,9,10,8,18,11,21,12,22,29,30,31,32,24,23,25,26,28,27/E:(3,4)(7,8)(24,25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s3d5;s2d7;s5;s4d10;;;s13;s13;s14;s15;s16s17;;s10;s9s12;s8;s12;d6s7;s23;d25;d12s18s26;s19s20s21;s11;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;;.5037,4.6027,0;1.5089,4.6042,0;.5063,2.8677,0;-.8675,1.5027,0;.8675,1.5027,0;.0075,3.7344,0;.8675,.4975,0;1.5115,2.8692,0;2.0179,3.7374,0;3.896,-1.2569,0;2.4117,-5.4107,0;3.3402,-5.0393,0;1.6222,-4.7968,0;3.4807,-4.0439,0;1.7627,-3.8015,0;2.6926,-3.42,0;3.883,.4842,0;2.3843,1.3524,0;2.3818,-.3797,0;-.9925,3.7329,0;4.8089,-.8486,0;0,2.0104,0;5.4783,-1.5936,0;4.9787,-2.4617,0;3.9961,-2.2523,0;2.883,.4856,0;3.0179,3.7389,0;-.991,2.7329,0;-.994,4.7329,0;-1.9925,3.7314,0;-1.3001,.2469,0;0,-.5,0;.2524,5.0349,0;1.757,5.0383,0;.2563,2.4346,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0402,-5.7454,0;2.676,-5.8351,0;3.4429,-5.5286,0;3.8399,-5.0226,0;1.1466,-4.6425,0;1.3881,-5.2386,0;3.9558,-4.1997,0;3.7174,-3.6035,0;1.6571,-3.3128,0;1.263,-3.8196,0;2.4271,-2.9963,0;3.8823,-.0158,0;3.8838,.9842,0;4.383,.4834,0;1.9509,1.103,0;2.8177,1.6017,0;2.1311,-.8123,0;

Duplicates CHEMBL5191654_s0_t0;CHEMBL5191654_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191654_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191654_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191654_s0_t0.sdf

Formula	C₂₂H₂₄F₄N₆
MW	448.47
InChIKey	ILVUGGZAGRLTGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.1668
PSA	62.63
MR	111.168
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.34257
PM7_Total_Energy_ev	-6003.60944
PM7_Electronic_Energy_ev	-49202.66665
PM7_Dipole_Debye	9.21863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	418.5
PM7_COSMO_Volue_cubic_ang	522.82
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	3.078356736916884
OPENEYE_Name	(1~{R})-1-(1-cyclohexyl-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)-~{N}-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-~{N}-methyl-1-(3-pyridyl)methanamine
SMILES	c1cc(cnc1)C(c2[n-]nn[n+]2C3CCCCC3)N(C)Cc4cc(ccc4F)C(F)(F)F
Canonical_SMILES	CN([C@@H](c1[nH]nnn1C1CCCCC1)c1cccnc1)Cc1cc(ccc1F)C(F)(F)F
InChI	1/C22H24F4N6/c1-31(14-16-12-17(22(24,25)26)9-10-19(16)23)20(15-6-5-11-27-13-15)21-28-29-30-32(21)18-7-3-2-4-8-18/h5-6,9-13,18,20H,2-4,7-8,14H2,1H3
InChI_3D	1S/C22H25F4N6/c1-31(14-16-12-17(22(24,25)26)9-10-19(16)23)20(15-6-5-11-27-13-15)21-28-29-30-32(21)18-7-3-2-4-8-18/h5-6,9-13,18,20H,2-4,7-8,14H2,1H3,(H,28,29,30)/t20-/m1/s1
AuxInfo	1/1/N:19,13,14,15,1,2,16,17,3,4,6,5,7,20,9,10,8,18,11,21,12,22,29,30,31,32,24,23,25,26,28,27/E:(3,4)(7,8)(24,25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s3d5;s2d7;s5;s4d10;;;s13;s13;s14;s15;s16s17;;s10;s9s12;s8;s12;d6s7;s23;d25;d12s18s26;s19s20s21;s11;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;;.5037,4.6027,0;1.5089,4.6042,0;.5063,2.8677,0;-.8675,1.5027,0;.8675,1.5027,0;.0075,3.7344,0;.8675,.4975,0;1.5115,2.8692,0;2.0179,3.7374,0;3.896,-1.2569,0;2.4117,-5.4107,0;3.3402,-5.0393,0;1.6222,-4.7968,0;3.4807,-4.0439,0;1.7627,-3.8015,0;2.6926,-3.42,0;3.883,.4842,0;2.3843,1.3524,0;2.3818,-.3797,0;-.9925,3.7329,0;4.8089,-.8486,0;0,2.0104,0;5.4783,-1.5936,0;4.9787,-2.4617,0;3.9961,-2.2523,0;2.883,.4856,0;3.0179,3.7389,0;-.991,2.7329,0;-.994,4.7329,0;-1.9925,3.7314,0;-1.3001,.2469,0;0,-.5,0;.2524,5.0349,0;1.757,5.0383,0;.2563,2.4346,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0402,-5.7454,0;2.676,-5.8351,0;3.4429,-5.5286,0;3.8399,-5.0226,0;1.1466,-4.6425,0;1.3881,-5.2386,0;3.9558,-4.1997,0;3.7174,-3.6035,0;1.6571,-3.3128,0;1.263,-3.8196,0;2.4271,-2.9963,0;3.8823,-.0158,0;3.8838,.9842,0;4.383,.4834,0;1.9509,1.103,0;2.8177,1.6017,0;2.1311,-.8123,0;
Duplicates	CHEMBL5191654_s0_t0;CHEMBL5191654_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191654_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191654_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191654_s0_t0.sdf