CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198495 (2541418)

Formula C₂₆H₂₀F₂N₄

MW 426.47

InChIKey QXFGHOHBALZQQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 7

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

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 6.61

logP 6.668

PSA 35.64

MR 121.336

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.55016

PM7_Total_Energy_ev -5135.56286

PM7_Electronic_Energy_ev -42103.22312

PM7_Dipole_Debye 6.68267

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 421.71

PM7_COSMO_Volue_cubic_ang 499.72

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 3.0026360054347827

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

SMILES c1cc(cc(c1)F)c2nc3cc4c(cc3n2C5CC5)n(c(n4)c6cccc(c6)F)C7CC7

Canonical_SMILES Fc1cccc(c1)c1nc2c(n1C1CC1)cc1c(c2)nc(n1C1CC1)c1cccc(c1)F

InChI 1/C26H20F2N4/c27-17-5-1-3-15(11-17)25-29-21-13-22-24(14-23(21)31(25)19-7-8-19)32(20-9-10-20)26(30-22)16-4-2-6-18(28)12-16/h1-6,11-14,19-20H,7-10H2

InChI_3D 1S/C26H20F2N4/c27-17-5-1-3-15(11-17)25-29-21-13-22-24(14-23(21)31(25)19-7-8-19)32(20-9-10-20)26(30-22)16-4-2-6-18(28)12-16/h1-6,11-14,19-20H,7-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,21,22,23,24,7,8,9,10,11,12,17,18,25,26,13,14,15,16,19,20,31,32,27,28,29,30/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)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;s21;;s23;s21s22;s23s24;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/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;1.1695,2.2398,0;.3217,2.7701,0;3.6671,2.231,0;4.515,2.7612,0;.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;1.5041,2.6114,0;1.4775,1.8459,0;-.1673,2.8746,0;.5094,3.2335,0;3.3326,2.6026,0;3.3591,1.8371,0;5.004,2.8656,0;4.3274,3.2246,0;-.21,1.6997,0;5.0466,1.6907,0;

Duplicates CHEMBL5198495

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198495.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198495.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198495.sdf

Formula	C₂₆H₂₀F₂N₄
MW	426.47
InChIKey	QXFGHOHBALZQQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	7
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
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	6.61
logP	6.668
PSA	35.64
MR	121.336
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.55016
PM7_Total_Energy_ev	-5135.56286
PM7_Electronic_Energy_ev	-42103.22312
PM7_Dipole_Debye	6.68267
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	421.71
PM7_COSMO_Volue_cubic_ang	499.72
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	3.0026360054347827
OPENEYE_Name	1,7-dicyclopropyl-2,6-bis(3-fluorophenyl)imidazo[4,5-f]benzimidazole
SMILES	c1cc(cc(c1)F)c2nc3cc4c(cc3n2C5CC5)n(c(n4)c6cccc(c6)F)C7CC7
Canonical_SMILES	Fc1cccc(c1)c1nc2c(n1C1CC1)cc1c(c2)nc(n1C1CC1)c1cccc(c1)F
InChI	1/C26H20F2N4/c27-17-5-1-3-15(11-17)25-29-21-13-22-24(14-23(21)31(25)19-7-8-19)32(20-9-10-20)26(30-22)16-4-2-6-18(28)12-16/h1-6,11-14,19-20H,7-10H2
InChI_3D	1S/C26H20F2N4/c27-17-5-1-3-15(11-17)25-29-21-13-22-24(14-23(21)31(25)19-7-8-19)32(20-9-10-20)26(30-22)16-4-2-6-18(28)12-16/h1-6,11-14,19-20H,7-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,21,22,23,24,7,8,9,10,11,12,17,18,25,26,13,14,15,16,19,20,31,32,27,28,29,30/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)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9;s9;d10s13;s10d14;d5s7;d6s8;s11;s12;;s21;;s23;s21s22;s23s24;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/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;1.1695,2.2398,0;.3217,2.7701,0;3.6671,2.231,0;4.515,2.7612,0;.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;1.5041,2.6114,0;1.4775,1.8459,0;-.1673,2.8746,0;.5094,3.2335,0;3.3326,2.6026,0;3.3591,1.8371,0;5.004,2.8656,0;4.3274,3.2246,0;-.21,1.6997,0;5.0466,1.6907,0;
Duplicates	CHEMBL5198495
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198495.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198495.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198495.sdf