CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187631_t1 (2529552)

Formula C₂₅H₂₂FN₇

MW 439.5

InChIKey ZYTBRIRSAAUYTD-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.30768

PSA 98.97

MR 122.966

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.89449

PM7_Total_Energy_ev -5134.30306

PM7_Electronic_Energy_ev -47549.6903

PM7_Dipole_Debye 9.80743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 402.92

PM7_COSMO_Volue_cubic_ang 542.75

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.1591720658523634

OPENEYE_Name 3-[[5-[(6-fluoro-1~{H}-indol-3-yl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]benzonitrile

SMILES C(#N)c1cccc(c1)Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4ccc(c5)F

Canonical_SMILES N#Cc1cccc(c1)Cc1nnc(n1CCCc1cnc[nH]1)Cc1c[nH]c2c1ccc(c2)F

InChI 1/C25H22FN7/c26-20-6-7-22-19(14-29-23(22)12-20)11-25-32-31-24(10-17-3-1-4-18(9-17)13-27)33(25)8-2-5-21-15-28-16-30-21/h1,3-4,6-7,9,12,14-16,29H,2,5,8,10-11H2,(H,28,30)/f/h30H

InChI_3D 1S/C25H22FN7/c26-20-6-7-22-19(14-29-23(22)12-20)11-25-32-31-24(10-17-3-1-4-18(9-17)13-27)33(25)8-2-5-21-15-28-16-30-21/h1,3-4,6-7,9,12,14-16,29H,2,5,8,10-11H2,(H,28,30)

AuxInfo 1/1/N:2,24,5,3,23,6,4,25,7,21,22,8,1,9,10,11,14,12,15,17,18,13,16,19,20,33,26,30,31,27,28,29,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;;;;;;s1s3d7;s4;d5s7;d9s13;s8d13;s6d8;d10;;;s14s19;s15s20;s18;s23;s24;t1;s11s18;d19;d20s28;s10d11;s9s16;s19s20s25;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s31;/rC:3.7101,-8.1861,0;1.3941,-6.902,0;2.0642,-7.6443,0;.868,-.4978,0;1.7063,-5.9465,0;;3.3555,-6.4854,0;.868,1.5138,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;3.0433,-7.4409,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;4.3769,-8.9313,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;-.8675,1.5032,0;.905,-7.0058,0;1.9089,-8.1196,0;.8677,-.9978,0;1.3713,-5.5754,0;-.4327,-.2506,0;3.845,-6.3837,0;.868,2.0138,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;

Duplicates CHEMBL5187631_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187631_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187631_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187631_t1.sdf

Formula	C₂₅H₂₂FN₇
MW	439.5
InChIKey	ZYTBRIRSAAUYTD-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.30768
PSA	98.97
MR	122.966
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.89449
PM7_Total_Energy_ev	-5134.30306
PM7_Electronic_Energy_ev	-47549.6903
PM7_Dipole_Debye	9.80743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	402.92
PM7_COSMO_Volue_cubic_ang	542.75
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.1591720658523634
OPENEYE_Name	3-[[5-[(6-fluoro-1~{H}-indol-3-yl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1)Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4ccc(c5)F
Canonical_SMILES	N#Cc1cccc(c1)Cc1nnc(n1CCCc1cnc[nH]1)Cc1c[nH]c2c1ccc(c2)F
InChI	1/C25H22FN7/c26-20-6-7-22-19(14-29-23(22)12-20)11-25-32-31-24(10-17-3-1-4-18(9-17)13-27)33(25)8-2-5-21-15-28-16-30-21/h1,3-4,6-7,9,12,14-16,29H,2,5,8,10-11H2,(H,28,30)/f/h30H
InChI_3D	1S/C25H22FN7/c26-20-6-7-22-19(14-29-23(22)12-20)11-25-32-31-24(10-17-3-1-4-18(9-17)13-27)33(25)8-2-5-21-15-28-16-30-21/h1,3-4,6-7,9,12,14-16,29H,2,5,8,10-11H2,(H,28,30)
AuxInfo	1/1/N:2,24,5,3,23,6,4,25,7,21,22,8,1,9,10,11,14,12,15,17,18,13,16,19,20,33,26,30,31,27,28,29,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;;;;;;s1s3d7;s4;d5s7;d9s13;s8d13;s6d8;d10;;;s14s19;s15s20;s18;s23;s24;t1;s11s18;d19;d20s28;s10d11;s9s16;s19s20s25;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s31;/rC:3.7101,-8.1861,0;1.3941,-6.902,0;2.0642,-7.6443,0;.868,-.4978,0;1.7063,-5.9465,0;;3.3555,-6.4854,0;.868,1.5138,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;3.0433,-7.4409,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;4.3769,-8.9313,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;-.8675,1.5032,0;.905,-7.0058,0;1.9089,-8.1196,0;.8677,-.9978,0;1.3713,-5.5754,0;-.4327,-.2506,0;3.845,-6.3837,0;.868,2.0138,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;
Duplicates	CHEMBL5187631_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187631_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187631_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187631_t1.sdf