CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186269 (2528108)

Formula C₂₈H₂₄F₆N₄

MW 530.52

InChIKey OODQBLOTCLKZJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

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 8.82

logP 8.5776

PSA 35.64

MR 135.652

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.05316

PM7_Total_Energy_ev -7301.95428

PM7_Electronic_Energy_ev -58179.30926

PM7_Dipole_Debye 8.63238

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 508.29

PM7_COSMO_Volue_cubic_ang 593.48

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 3.273349836333879

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

SMILES c1cc(ccc1c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc(cc5)C(F)(F)F)CCC)C(F)(F)F

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F

InChI 1/C28H24F6N4/c1-3-13-37-23-16-24-22(15-21(23)35-25(37)17-5-9-19(10-6-17)27(29,30)31)36-26(38(24)14-4-2)18-7-11-20(12-8-18)28(32,33)34/h5-12,15-16H,3-4,13-14H2,1-2H3

InChI_3D 1S/C28H24F6N4/c1-3-13-37-23-16-24-22(15-21(23)35-25(37)17-5-9-19(10-6-17)27(29,30)31)36-26(38(24)14-4-2)18-7-11-20(12-8-18)28(32,33)34/h5-12,15-16H,3-4,13-14H2,1-2H3

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,25,26,9,10,11,12,13,14,15,16,17,18,19,20,27,28,33,34,35,36,37,38,29,30,31,32/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)(35,36)(37,38)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;d9;s9;d10s15;s10d16;s11;s12;;;s21;s22;s23;s24;s13;s14;s15d19;s16d20;s17s19s25;s18s20s26;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-1.4975,-.8676,0;-1.4975,.8674,0;6.3281,.8668,0;6.3281,-.8682,0;-2.5027,-.8676,0;-2.5027,.8674,0;7.3333,.8667,0;7.3333,-.8683,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;-3.0104,-.0001,0;7.841,-.0008,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;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;-4.0104,-.0002,0;8.841,-.0008,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-4.0104,-1.0002,0;-4.0104,.9998,0;-5.0104,-.0002,0;8.841,.9992,0;8.841,-1.0008,0;9.841,-.0008,0;-1.2468,-1.3002,0;-1.2469,1.3001,0;6.0775,1.2994,0;6.0774,-1.3009,0;-2.7514,-1.3014,0;-2.7515,1.3011,0;7.5821,1.3005,0;7.582,-1.302,0;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 CHEMBL5186269

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186269.sdf

Formula	C₂₈H₂₄F₆N₄
MW	530.52
InChIKey	OODQBLOTCLKZJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
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	8.82
logP	8.5776
PSA	35.64
MR	135.652
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.05316
PM7_Total_Energy_ev	-7301.95428
PM7_Electronic_Energy_ev	-58179.30926
PM7_Dipole_Debye	8.63238
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	508.29
PM7_COSMO_Volue_cubic_ang	593.48
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	3.273349836333879
OPENEYE_Name	1,7-dipropyl-2,6-bis[4-(trifluoromethyl)phenyl]imidazo[4,5-f]benzimidazole
SMILES	c1cc(ccc1c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc(cc5)C(F)(F)F)CCC)C(F)(F)F
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
InChI	1/C28H24F6N4/c1-3-13-37-23-16-24-22(15-21(23)35-25(37)17-5-9-19(10-6-17)27(29,30)31)36-26(38(24)14-4-2)18-7-11-20(12-8-18)28(32,33)34/h5-12,15-16H,3-4,13-14H2,1-2H3
InChI_3D	1S/C28H24F6N4/c1-3-13-37-23-16-24-22(15-21(23)35-25(37)17-5-9-19(10-6-17)27(29,30)31)36-26(38(24)14-4-2)18-7-11-20(12-8-18)28(32,33)34/h5-12,15-16H,3-4,13-14H2,1-2H3
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,25,26,9,10,11,12,13,14,15,16,17,18,19,20,27,28,33,34,35,36,37,38,29,30,31,32/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)(35,36)(37,38)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;d9;s9;d10s15;s10d16;s11;s12;;;s21;s22;s23;s24;s13;s14;s15d19;s16d20;s17s19s25;s18s20s26;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-1.4975,-.8676,0;-1.4975,.8674,0;6.3281,.8668,0;6.3281,-.8682,0;-2.5027,-.8676,0;-2.5027,.8674,0;7.3333,.8667,0;7.3333,-.8683,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;-3.0104,-.0001,0;7.841,-.0008,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;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;-4.0104,-.0002,0;8.841,-.0008,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-4.0104,-1.0002,0;-4.0104,.9998,0;-5.0104,-.0002,0;8.841,.9992,0;8.841,-1.0008,0;9.841,-.0008,0;-1.2468,-1.3002,0;-1.2469,1.3001,0;6.0775,1.2994,0;6.0774,-1.3009,0;-2.7514,-1.3014,0;-2.7515,1.3011,0;7.5821,1.3005,0;7.582,-1.302,0;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	CHEMBL5186269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186269.sdf