CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193275 (2535756)

Formula C₂₆H₂₄F₂N₄

MW 430.5

InChIKey RLGOTWXTOIGFIT-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 23.7866

PM7_Total_Energy_ev -5192.19289

PM7_Electronic_Energy_ev -43069.34173

PM7_Dipole_Debye 8.44463

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 444.29

PM7_COSMO_Volue_cubic_ang 515.17

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 2.8047970204841715

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

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

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

InChI 1/C26H24F2N4/c1-3-13-31-23-16-24-22(15-21(23)29-25(31)17-5-9-19(27)10-6-17)30-26(32(24)14-4-2)18-7-11-20(28)12-8-18/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)17-5-9-19(27)10-6-17)30-26(32(24)14-4-2)18-7-11-20(28)12-8-18/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;s2;d3;s4;;;s1d2;s3d4;d9;s9;d10s13;s10d14;s5d6;s7d8;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:-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;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;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-4.0104,-.0002,0;8.841,-.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 CHEMBL5193275

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193275.sdf

Formula	C₂₆H₂₄F₂N₄
MW	430.5
InChIKey	RLGOTWXTOIGFIT-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	23.7866
PM7_Total_Energy_ev	-5192.19289
PM7_Electronic_Energy_ev	-43069.34173
PM7_Dipole_Debye	8.44463
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	444.29
PM7_COSMO_Volue_cubic_ang	515.17
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	2.8047970204841715
OPENEYE_Name	2,6-bis(4-fluorophenyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazole
SMILES	c1cc(ccc1c2nc3cc4c(cc3n2CCC)n(c(n4)c5ccc(cc5)F)CCC)F
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C26H24F2N4/c1-3-13-31-23-16-24-22(15-21(23)29-25(31)17-5-9-19(27)10-6-17)30-26(32(24)14-4-2)18-7-11-20(28)12-8-18/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)17-5-9-19(27)10-6-17)30-26(32(24)14-4-2)18-7-11-20(28)12-8-18/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;s2;d3;s4;;;s1d2;s3d4;d9;s9;d10s13;s10d14;s5d6;s7d8;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:-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;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;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-4.0104,-.0002,0;8.841,-.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	CHEMBL5193275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193275.sdf