CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186308 (2528155)

Formula C₂₄H₂₀F₂N₄

MW 402.45

InChIKey GEZSOANTJMSMND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 6.29

logP 6.038

PSA 35.64

MR 115.95

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.86394

PM7_Total_Energy_ev -4892.22271

PM7_Electronic_Energy_ev -38552.89332

PM7_Dipole_Debye 6.79735

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 410.11

PM7_COSMO_Volue_cubic_ang 471.74

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 2.8864485629868386

OPENEYE_Name 1,7-diethyl-2,6-bis(3-fluorophenyl)imidazo[4,5-f]benzimidazole

SMILES c1cc(cc(c1)F)c2nc3cc4c(cc3n2CC)n(c(n4)c5cccc(c5)F)CC

Canonical_SMILES CCn1c(nc2c1cc1c(c2)nc(n1CC)c1cccc(c1)F)c1cccc(c1)F

InChI 1/C24H20F2N4/c1-3-29-21-14-22-20(13-19(21)27-23(29)15-7-5-9-17(25)11-15)28-24(30(22)4-2)16-8-6-10-18(26)12-16/h5-14H,3-4H2,1-2H3

InChI_3D 1S/C24H20F2N4/c1-3-29-21-14-22-20(13-19(21)27-23(29)15-7-5-9-17(25)11-15)28-24(30(22)4-2)16-8-6-10-18(26)12-16/h5-14H,3-4H2,1-2H3

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,29,30,25,26,27,28/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)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;s21;s22;s13d19;s14d20;s15s19s23;s16s20s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-2.509,.8742,0;7.3396,-.875,0;;4.8306,-.0007,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-3.0103,1.7394,0;7.8408,-1.7403,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.4993,2.5655,0;.4518,2.8744,0;-.1782,3.1955,0;5.336,2.5564,0;4.3849,2.8655,0;5.015,3.1865,0;.7608,1.9234,0;-.1903,1.6144,0;4.0759,1.9145,0;5.0269,1.6054,0;

Duplicates CHEMBL5186308

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186308.sdf

Formula	C₂₄H₂₀F₂N₄
MW	402.45
InChIKey	GEZSOANTJMSMND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	6.29
logP	6.038
PSA	35.64
MR	115.95
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.86394
PM7_Total_Energy_ev	-4892.22271
PM7_Electronic_Energy_ev	-38552.89332
PM7_Dipole_Debye	6.79735
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	410.11
PM7_COSMO_Volue_cubic_ang	471.74
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	2.8864485629868386
OPENEYE_Name	1,7-diethyl-2,6-bis(3-fluorophenyl)imidazo[4,5-f]benzimidazole
SMILES	c1cc(cc(c1)F)c2nc3cc4c(cc3n2CC)n(c(n4)c5cccc(c5)F)CC
Canonical_SMILES	CCn1c(nc2c1cc1c(c2)nc(n1CC)c1cccc(c1)F)c1cccc(c1)F
InChI	1/C24H20F2N4/c1-3-29-21-14-22-20(13-19(21)27-23(29)15-7-5-9-17(25)11-15)28-24(30(22)4-2)16-8-6-10-18(26)12-16/h5-14H,3-4H2,1-2H3
InChI_3D	1S/C24H20F2N4/c1-3-29-21-14-22-20(13-19(21)27-23(29)15-7-5-9-17(25)11-15)28-24(30(22)4-2)16-8-6-10-18(26)12-16/h5-14H,3-4H2,1-2H3
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,29,30,25,26,27,28/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)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;;s21;s22;s13d19;s14d20;s15s19s23;s16s20s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;-2.509,.8742,0;7.3396,-.875,0;;4.8306,-.0007,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-3.0103,1.7394,0;7.8408,-1.7403,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.4993,2.5655,0;.4518,2.8744,0;-.1782,3.1955,0;5.336,2.5564,0;4.3849,2.8655,0;5.015,3.1865,0;.7608,1.9234,0;-.1903,1.6144,0;4.0759,1.9145,0;5.0269,1.6054,0;
Duplicates	CHEMBL5186308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186308.sdf