CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193493 (2535993)

Formula C₂₈H₂₂F₈N₄

MW 566.51

InChIKey XTZNBMMUTODKNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.09

logP 8.8558

PSA 35.64

MR 135.568

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.43172

PM7_Total_Energy_ev -8206.24148

PM7_Electronic_Energy_ev -65718.4317

PM7_Dipole_Debye 6.21451

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 508.66

PM7_COSMO_Volue_cubic_ang 612.28

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.375823042886317

OPENEYE_Name 2,6-bis[4-fluoro-3-(trifluoromethyl)phenyl]-1,7-dipropyl-imidazo[4,5-f]benzimidazole

SMILES c1cc(c(cc1c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc(c(c5)C(F)(F)F)F)CCC)C(F)(F)F)F

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc(c(c1)C(F)(F)F)F)c1ccc(c(c1)C(F)(F)F)F

InChI 1/C28H22F8N4/c1-3-9-39-23-14-24-22(13-21(23)37-25(39)15-5-7-19(29)17(11-15)27(31,32)33)38-26(40(24)10-4-2)16-6-8-20(30)18(12-16)28(34,35)36/h5-8,11-14H,3-4,9-10H2,1-2H3

InChI_3D 1S/C28H22F8N4/c1-3-9-39-23-14-24-22(13-21(23)37-25(39)15-5-7-19(29)17(11-15)27(31,32)33)38-26(40(24)10-4-2)16-6-8-20(30)18(12-16)28(34,35)36/h5-8,11-14H,3-4,9-10H2,1-2H3

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,25,26,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,27,28,33,34,35,36,37,38,39,40,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32,33,34,35,36)(37,38)(39,40)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;d7;s7;d8s13;s8d14;s3d11;s4d12;s9;s10;;;s21;s22;s23;s24;s11;s12;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-1.4975,-.8676,0;6.3281,.8668,0;-2.5027,-.8676,0;7.3333,.8667,0;-1.4975,.8674,0;6.3281,-.8682,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;-2.5027,.8674,0;7.3333,-.8683,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-3.0104,-.0001,0;7.841,-.0008,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;-3.0002,1.7349,0;7.8307,-1.7358,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-4.0104,-.0002,0;8.841,-.0008,0;-3.8677,1.2374,0;-2.1328,2.2323,0;-3.4977,2.6023,0;8.6982,-1.2383,0;6.9632,-2.2332,0;8.3281,-2.6033,0;-1.2468,-1.3002,0;6.0775,1.2994,0;-2.7514,-1.3014,0;7.5821,1.3005,0;-1.2469,1.3001,0;6.0774,-1.3009,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0;

Duplicates CHEMBL5193493

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193493.sdf

Formula	C₂₈H₂₂F₈N₄
MW	566.51
InChIKey	XTZNBMMUTODKNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.09
logP	8.8558
PSA	35.64
MR	135.568
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.43172
PM7_Total_Energy_ev	-8206.24148
PM7_Electronic_Energy_ev	-65718.4317
PM7_Dipole_Debye	6.21451
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	508.66
PM7_COSMO_Volue_cubic_ang	612.28
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.375823042886317
OPENEYE_Name	2,6-bis[4-fluoro-3-(trifluoromethyl)phenyl]-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1cc(c(cc1c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc(c(c5)C(F)(F)F)F)CCC)C(F)(F)F)F
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc(c(c1)C(F)(F)F)F)c1ccc(c(c1)C(F)(F)F)F
InChI	1/C28H22F8N4/c1-3-9-39-23-14-24-22(13-21(23)37-25(39)15-5-7-19(29)17(11-15)27(31,32)33)38-26(40(24)10-4-2)16-6-8-20(30)18(12-16)28(34,35)36/h5-8,11-14H,3-4,9-10H2,1-2H3
InChI_3D	1S/C28H22F8N4/c1-3-9-39-23-14-24-22(13-21(23)37-25(39)15-5-7-19(29)17(11-15)27(31,32)33)38-26(40(24)10-4-2)16-6-8-20(30)18(12-16)28(34,35)36/h5-8,11-14H,3-4,9-10H2,1-2H3
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,25,26,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,27,28,33,34,35,36,37,38,39,40,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32,33,34,35,36)(37,38)(39,40)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;s5;s6;d7;s7;d8s13;s8d14;s3d11;s4d12;s9;s10;;;s21;s22;s23;s24;s11;s12;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-1.4975,-.8676,0;6.3281,.8668,0;-2.5027,-.8676,0;7.3333,.8667,0;-1.4975,.8674,0;6.3281,-.8682,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;-2.5027,.8674,0;7.3333,-.8683,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-3.0104,-.0001,0;7.841,-.0008,0;;4.8306,-.0007,0;-.3327,3.671,0;5.1695,3.662,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;-3.0002,1.7349,0;7.8307,-1.7358,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-4.0104,-.0002,0;8.841,-.0008,0;-3.8677,1.2374,0;-2.1328,2.2323,0;-3.4977,2.6023,0;8.6982,-1.2383,0;6.9632,-2.2332,0;8.3281,-2.6033,0;-1.2468,-1.3002,0;6.0775,1.2994,0;-2.7514,-1.3014,0;7.5821,1.3005,0;-1.2469,1.3001,0;6.0774,-1.3009,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0;
Duplicates	CHEMBL5193493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193493.sdf