CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188841_t0 (2530847)

Formula C₂₄H₂₃FN₆

MW 414.49

InChIKey LMHKCNROBSSABU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

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 4.31

logP 4.436

PSA 75.18

MR 118.251

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.68913

PM7_Total_Energy_ev -4839.45527

PM7_Electronic_Energy_ev -43312.04291

PM7_Dipole_Debye 7.69717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 390.38

PM7_COSMO_Volue_cubic_ang 500.75

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.5188519135279157

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

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nnc(n3CCCc4c[nH]cn4)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)Cc1nnc(n1CCCc1nc[nH]c1)Cc1c[nH]c2c1cccc2

InChI 1/C24H23FN6/c25-19-9-7-17(8-10-19)12-23-29-30-24(31(23)11-3-4-20-15-26-16-28-20)13-18-14-27-22-6-2-1-5-21(18)22/h1-2,5-10,14-16,27H,3-4,11-13H2,(H,26,28)/f/h26H

InChI_3D 1S/C24H23FN6/c25-19-9-7-17(8-10-19)12-23-29-30-24(31(23)11-3-4-20-15-26-16-28-20)13-18-14-27-22-6-2-1-5-21(18)22/h1-2,5-10,14-16,27H,3-4,11-13H2,(H,26,28)

AuxInfo 1/1/N:1,2,23,22,3,6,4,5,7,8,24,20,21,9,10,11,13,14,16,17,12,15,18,19,31,28,29,25,26,27,30/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;d10;;;s13s18;s14s19;s17;s22;s23;d11s17;d18;d19s26;s10s11;s9s15;s18s19s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;3.3587,-6.4757,0;1.7095,-5.9368,0;.868,1.5138,0;3.0464,-7.4312,0;1.3973,-6.8923,0;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;2.0642,-7.6443,0;-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;-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;1.7536,-8.5949,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.8478,-6.3719,0;1.3761,-5.5642,0;.868,2.0138,0;3.3815,-7.8023,0;.9077,-6.994,0;3.7858,.5023,0;-1.7143,-4.2975,0;-3.2242,-2.2166,0;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 CHEMBL5188841_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188841_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188841_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188841_t0.sdf

Formula	C₂₄H₂₃FN₆
MW	414.49
InChIKey	LMHKCNROBSSABU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
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	4.31
logP	4.436
PSA	75.18
MR	118.251
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.68913
PM7_Total_Energy_ev	-4839.45527
PM7_Electronic_Energy_ev	-43312.04291
PM7_Dipole_Debye	7.69717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	390.38
PM7_COSMO_Volue_cubic_ang	500.75
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.5188519135279157
OPENEYE_Name	3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1~{H}-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nnc(n3CCCc4c[nH]cn4)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)Cc1nnc(n1CCCc1nc[nH]c1)Cc1c[nH]c2c1cccc2
InChI	1/C24H23FN6/c25-19-9-7-17(8-10-19)12-23-29-30-24(31(23)11-3-4-20-15-26-16-28-20)13-18-14-27-22-6-2-1-5-21(18)22/h1-2,5-10,14-16,27H,3-4,11-13H2,(H,26,28)/f/h26H
InChI_3D	1S/C24H23FN6/c25-19-9-7-17(8-10-19)12-23-29-30-24(31(23)11-3-4-20-15-26-16-28-20)13-18-14-27-22-6-2-1-5-21(18)22/h1-2,5-10,14-16,27H,3-4,11-13H2,(H,26,28)
AuxInfo	1/1/N:1,2,23,22,3,6,4,5,7,8,24,20,21,9,10,11,13,14,16,17,12,15,18,19,31,28,29,25,26,27,30/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;d10;;;s13s18;s14s19;s17;s22;s23;d11s17;d18;d19s26;s10s11;s9s15;s18s19s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;3.3587,-6.4757,0;1.7095,-5.9368,0;.868,1.5138,0;3.0464,-7.4312,0;1.3973,-6.8923,0;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;2.0642,-7.6443,0;-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;-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;1.7536,-8.5949,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.8478,-6.3719,0;1.3761,-5.5642,0;.868,2.0138,0;3.3815,-7.8023,0;.9077,-6.994,0;3.7858,.5023,0;-1.7143,-4.2975,0;-3.2242,-2.2166,0;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	CHEMBL5188841_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188841_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188841_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188841_t0.sdf