CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192293 (2534664)

Formula C₂₆H₂₄F₂N₄

MW 430.5

InChIKey ZSNFWNMUNUBQHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

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 1

XLogP3 0

XLogP 7.28

logP 6.8182

PSA 35.64

MR 125.564

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.09315

PM7_Total_Energy_ev -5191.94706

PM7_Electronic_Energy_ev -44386.58549

PM7_Dipole_Debye 6.35831

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 435.57

PM7_COSMO_Volue_cubic_ang 507.22

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 2.744232605729877

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

SMILES c1ccc(c(c1)c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccccc5F)CCC)F

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccccc1F)c1ccccc1F

InChI 1/C26H24F2N4/c1-3-13-31-23-16-24-22(15-21(23)29-25(31)17-9-5-7-11-19(17)27)30-26(32(24)14-4-2)18-10-6-8-12-20(18)28/h5-12,15-16H,3-4,13-14H2,1-2H3

InChI_3D 1S/C26H24F2N4/c1-3-13-31-23-16-24-22(15-21(23)29-25(31)17-9-5-7-11-19(17)27)30-26(32(24)14-4-2)18-10-6-8-12-20(18)28/h5-12,15-16H,3-4,13-14H2,1-2H3

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,25,26,9,10,11,12,17,18,13,14,15,16,19,20,31,32,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9;s9;d10s13;s10d14;d7s11;d8s12;s11;s12;;;s21;s22;s23;s24;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;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:-2.5001,.8719,0;7.3307,.8713,0;-3.0051,.0088,0;7.8357,.0082,0;-1.5001,.8719,0;6.3306,.8713,0;-2.5051,-.8632,0;7.3357,-.8638,0;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;-1.5,-.872,0;6.3306,-.8727,0;;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;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-1.0025,-1.7395,0;5.8331,-1.7402,0;-2.7488,1.3057,0;7.5794,1.305,0;-3.5051,.011,0;8.3357,.0104,0;-1.2494,1.3046,0;6.08,1.3039,0;-2.7576,-1.2947,0;7.5882,-1.2954,0;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 CHEMBL5192293

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192293.sdf

Formula	C₂₆H₂₄F₂N₄
MW	430.5
InChIKey	ZSNFWNMUNUBQHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
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	1
XLogP3	0
XLogP	7.28
logP	6.8182
PSA	35.64
MR	125.564
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.09315
PM7_Total_Energy_ev	-5191.94706
PM7_Electronic_Energy_ev	-44386.58549
PM7_Dipole_Debye	6.35831
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	435.57
PM7_COSMO_Volue_cubic_ang	507.22
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	2.744232605729877
OPENEYE_Name	2,6-bis(2-fluorophenyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1ccc(c(c1)c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccccc5F)CCC)F
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccccc1F)c1ccccc1F
InChI	1/C26H24F2N4/c1-3-13-31-23-16-24-22(15-21(23)29-25(31)17-9-5-7-11-19(17)27)30-26(32(24)14-4-2)18-10-6-8-12-20(18)28/h5-12,15-16H,3-4,13-14H2,1-2H3
InChI_3D	1S/C26H24F2N4/c1-3-13-31-23-16-24-22(15-21(23)29-25(31)17-9-5-7-11-19(17)27)30-26(32(24)14-4-2)18-10-6-8-12-20(18)28/h5-12,15-16H,3-4,13-14H2,1-2H3
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,6,7,8,25,26,9,10,11,12,17,18,13,14,15,16,19,20,31,32,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9;s9;d10s13;s10d14;d7s11;d8s12;s11;s12;;;s21;s22;s23;s24;s13d19;s14d20;s15s19s25;s16s20s26;s17;s18;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:-2.5001,.8719,0;7.3307,.8713,0;-3.0051,.0088,0;7.8357,.0082,0;-1.5001,.8719,0;6.3306,.8713,0;-2.5051,-.8632,0;7.3357,-.8638,0;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;-1.5,-.872,0;6.3306,-.8727,0;;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;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-1.0025,-1.7395,0;5.8331,-1.7402,0;-2.7488,1.3057,0;7.5794,1.305,0;-3.5051,.011,0;8.3357,.0104,0;-1.2494,1.3046,0;6.08,1.3039,0;-2.7576,-1.2947,0;7.5882,-1.2954,0;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	CHEMBL5192293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192293.sdf