CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188361_t1 (2530339)

Formula C₂₅H₂₄F₂N₆

MW 446.5

InChIKey XVEJCJVWRORYPM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.7695

PSA 75.18

MR 123.016

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.51128

PM7_Total_Energy_ev -5441.56251

PM7_Electronic_Energy_ev -50550.52806

PM7_Dipole_Debye 9.88157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 382.58

PM7_COSMO_Volue_cubic_ang 561.6

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.493927196627154

OPENEYE_Name 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4cnc[nH]4)Cc5cc(cc(c5)F)F

Canonical_SMILES Fc1cc(cc(c1)F)Cc1nnc(n1CCCc1cnc[nH]1)CCc1c[nH]c2c1cccc2

InChI 1/C25H24F2N6/c26-19-10-17(11-20(27)13-19)12-25-32-31-24(33(25)9-3-4-21-15-28-16-30-21)8-7-18-14-29-23-6-2-1-5-22(18)23/h1-2,5-6,10-11,13-16,29H,3-4,7-9,12H2,(H,28,30)/f/h30H

InChI_3D 1S/C25H24F2N6/c26-19-10-17(11-20(27)13-19)12-25-32-31-24(33(25)9-3-4-21-15-28-16-30-21)8-7-18-14-29-23-6-2-1-5-22(18)23/h1-2,5-6,10-11,13-16,29H,3-4,7-9,12H2,(H,28,30)

AuxInfo 1/1/N:1,2,24,22,3,4,21,23,25,5,6,20,7,8,9,10,12,13,15,16,17,11,14,19,18,32,33,29,30,26,28,27,31/E:(10,11)(19,20)(26,27)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;d3;d5s6;d8s11;d4s11;s5d7;d6s7;d9;;;s12s18;s13;s17;s19s21;s22;s24;s10s17;d18;d19s27;s9d10;s8s14;s18s19s25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.0193,-6.8921,0;3.6678,-7.4335,0;2.3749,-8.5905,0;3.2858,.5023,0;-1.5534,-3.1539,0;-2.5109,-4.4629,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;1.7046,-7.8414,0;3.3599,-8.3904,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-1.5564,-4.7757,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.5065,-3.4613,0;2.6938,1.3169,0;3.0305,-3.9729,0;.7255,-8.0448,0;4.0267,-9.1356,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.6859,-6.5195,0;4.1569,-7.3297,0;2.2175,-9.065,0;3.7858,.5023,0;-1.3973,-2.6789,0;-2.9165,-4.7554,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-1.4022,-5.2514,0;2.8483,1.7924,0;

Duplicates CHEMBL5188361_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188361_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188361_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188361_t1.sdf

Formula	C₂₅H₂₄F₂N₆
MW	446.5
InChIKey	XVEJCJVWRORYPM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.7695
PSA	75.18
MR	123.016
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.51128
PM7_Total_Energy_ev	-5441.56251
PM7_Electronic_Energy_ev	-50550.52806
PM7_Dipole_Debye	9.88157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	382.58
PM7_COSMO_Volue_cubic_ang	561.6
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.493927196627154
OPENEYE_Name	3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4cnc[nH]4)Cc5cc(cc(c5)F)F
Canonical_SMILES	Fc1cc(cc(c1)F)Cc1nnc(n1CCCc1cnc[nH]1)CCc1c[nH]c2c1cccc2
InChI	1/C25H24F2N6/c26-19-10-17(11-20(27)13-19)12-25-32-31-24(33(25)9-3-4-21-15-28-16-30-21)8-7-18-14-29-23-6-2-1-5-22(18)23/h1-2,5-6,10-11,13-16,29H,3-4,7-9,12H2,(H,28,30)/f/h30H
InChI_3D	1S/C25H24F2N6/c26-19-10-17(11-20(27)13-19)12-25-32-31-24(33(25)9-3-4-21-15-28-16-30-21)8-7-18-14-29-23-6-2-1-5-22(18)23/h1-2,5-6,10-11,13-16,29H,3-4,7-9,12H2,(H,28,30)
AuxInfo	1/1/N:1,2,24,22,3,4,21,23,25,5,6,20,7,8,9,10,12,13,15,16,17,11,14,19,18,32,33,29,30,26,28,27,31/E:(10,11)(19,20)(26,27)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;d3;d5s6;d8s11;d4s11;s5d7;d6s7;d9;;;s12s18;s13;s17;s19s21;s22;s24;s10s17;d18;d19s27;s9d10;s8s14;s18s19s25;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.0193,-6.8921,0;3.6678,-7.4335,0;2.3749,-8.5905,0;3.2858,.5023,0;-1.5534,-3.1539,0;-2.5109,-4.4629,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;1.7046,-7.8414,0;3.3599,-8.3904,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-1.5564,-4.7757,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.5065,-3.4613,0;2.6938,1.3169,0;3.0305,-3.9729,0;.7255,-8.0448,0;4.0267,-9.1356,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.6859,-6.5195,0;4.1569,-7.3297,0;2.2175,-9.065,0;3.7858,.5023,0;-1.3973,-2.6789,0;-2.9165,-4.7554,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-1.4022,-5.2514,0;2.8483,1.7924,0;
Duplicates	CHEMBL5188361_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188361_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188361_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188361_t1.sdf