CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185547_t0 (2527345)

Formula C₂₅H₂₅FN₆O

MW 444.51

InChIKey FNFOTRBMKLHQAQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.4446

PSA 84.41

MR 124.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.55123

PM7_Total_Energy_ev -5284.41926

PM7_Electronic_Energy_ev -49218.59031

PM7_Dipole_Debye 8.25648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 410.11

PM7_COSMO_Volue_cubic_ang 541.77

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.207

PM7_Global_Hardness_ev 4.1035

PM7_Global_Softness_ev 0.24369440721335445

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.025875

PM7_Electrophilicity_ev 2.7324186974533933

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

SMILES c1cc(cc(c1)OC)Cc2nnc(n2CCCc3c[nH]cn3)Cc4c[nH]c5c4ccc(c5)F

Canonical_SMILES COc1cccc(c1)Cc1nnc(n1CCCc1c[nH]cn1)Cc1c[nH]c2c1ccc(c2)F

InChI 1/C25H25FN6O/c1-33-21-6-2-4-17(10-21)11-24-30-31-25(32(24)9-3-5-20-15-27-16-29-20)12-18-14-28-23-13-19(26)7-8-22(18)23/h2,4,6-8,10,13-16,28H,3,5,9,11-12H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H25FN6O/c1-33-21-6-2-4-17(10-21)11-24-30-31-25(32(24)9-3-5-20-15-27-16-29-20)12-18-14-28-23-13-19(26)7-8-22(18)23/h2,4,6-8,10,13-16,28H,3,5,9,11-12H2,1H3,(H,27,29)

AuxInfo 1/1/N:20,1,24,3,23,4,5,2,25,6,21,22,7,8,9,10,12,13,16,17,15,11,14,18,19,33,29,30,26,27,28,31,32/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;;s2;s3d6;d8s11;s7d11;d4s6;s5d7;d9;;;;s12s18;s13s19;s17;s23;s24;d10s17;d18;d19s27;s9s10;s8s14;s18s19s25;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:3.049,-7.4305,0;.868,-.4978,0;3.3554,-6.4786,0;2.0657,-7.6393,0;;1.7053,-5.9422,0;.868,1.5138,0;3.2858,.5023,0;-1.8688,-3.8219,0;-2.8202,-2.5112,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;1.3889,-6.8962,0;0,1.0058,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;.1015,-8.0549,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8667,-2.2043,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.821,-3.5157,0;2.6938,1.3169,0;2.7215,-3.0218,0;.4107,-7.1039,0;-.8675,1.5032,0;3.384,-7.8017,0;.8677,-.9978,0;3.8445,-6.3748,0;1.9125,-8.1153,0;-.4327,-.2506,0;1.3719,-5.5695,0;.868,2.0138,0;3.7858,.5023,0;-1.7143,-4.2975,0;-3.2242,-2.2166,0;.5769,-8.2095,0;-.374,-7.9003,0;-.0532,-8.5304,0;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;-3.2252,-3.81,0;2.8483,1.7924,0;

Duplicates CHEMBL5185547_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185547_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185547_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185547_t0.sdf

Formula	C₂₅H₂₅FN₆O
MW	444.51
InChIKey	FNFOTRBMKLHQAQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.4446
PSA	84.41
MR	124.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.55123
PM7_Total_Energy_ev	-5284.41926
PM7_Electronic_Energy_ev	-49218.59031
PM7_Dipole_Debye	8.25648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	410.11
PM7_COSMO_Volue_cubic_ang	541.77
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.207
PM7_Global_Hardness_ev	4.1035
PM7_Global_Softness_ev	0.24369440721335445
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.025875
PM7_Electrophilicity_ev	2.7324186974533933
OPENEYE_Name	6-fluoro-3-[[4-[3-(1~{H}-imidazol-4-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole
SMILES	c1cc(cc(c1)OC)Cc2nnc(n2CCCc3c[nH]cn3)Cc4c[nH]c5c4ccc(c5)F
Canonical_SMILES	COc1cccc(c1)Cc1nnc(n1CCCc1c[nH]cn1)Cc1c[nH]c2c1ccc(c2)F
InChI	1/C25H25FN6O/c1-33-21-6-2-4-17(10-21)11-24-30-31-25(32(24)9-3-5-20-15-27-16-29-20)12-18-14-28-23-13-19(26)7-8-22(18)23/h2,4,6-8,10,13-16,28H,3,5,9,11-12H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H25FN6O/c1-33-21-6-2-4-17(10-21)11-24-30-31-25(32(24)9-3-5-20-15-27-16-29-20)12-18-14-28-23-13-19(26)7-8-22(18)23/h2,4,6-8,10,13-16,28H,3,5,9,11-12H2,1H3,(H,27,29)
AuxInfo	1/1/N:20,1,24,3,23,4,5,2,25,6,21,22,7,8,9,10,12,13,16,17,15,11,14,18,19,33,29,30,26,27,28,31,32/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;;s2;s3d6;d8s11;s7d11;d4s6;s5d7;d9;;;;s12s18;s13s19;s17;s23;s24;d10s17;d18;d19s27;s9s10;s8s14;s18s19s25;s15s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:3.049,-7.4305,0;.868,-.4978,0;3.3554,-6.4786,0;2.0657,-7.6393,0;;1.7053,-5.9422,0;.868,1.5138,0;3.2858,.5023,0;-1.8688,-3.8219,0;-2.8202,-2.5112,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;1.3889,-6.8962,0;0,1.0058,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;.1015,-8.0549,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8667,-2.2043,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.821,-3.5157,0;2.6938,1.3169,0;2.7215,-3.0218,0;.4107,-7.1039,0;-.8675,1.5032,0;3.384,-7.8017,0;.8677,-.9978,0;3.8445,-6.3748,0;1.9125,-8.1153,0;-.4327,-.2506,0;1.3719,-5.5695,0;.868,2.0138,0;3.7858,.5023,0;-1.7143,-4.2975,0;-3.2242,-2.2166,0;.5769,-8.2095,0;-.374,-7.9003,0;-.0532,-8.5304,0;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;-3.2252,-3.81,0;2.8483,1.7924,0;
Duplicates	CHEMBL5185547_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185547_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185547_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185547_t0.sdf