CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196971_t1 (2539819)

Formula C₂₄H₂₃FN₆

MW 414.49

InChIKey GYNFPVIKWHESNR-LBOYIXSDNA-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 87.1524

PM7_Total_Energy_ev -4839.4424

PM7_Electronic_Energy_ev -43191.15155

PM7_Dipole_Debye 6.88275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 397.02

PM7_COSMO_Volue_cubic_ang 505.02

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.4910221067890794

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

SMILES c1ccc(cc1)Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4ccc(c5)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2Cc1nnc(n1CCCc1cnc[nH]1)Cc1ccccc1

InChI 1/C24H23FN6/c25-19-8-9-21-18(14-27-22(21)13-19)12-24-30-29-23(11-17-5-2-1-3-6-17)31(24)10-4-7-20-15-26-16-28-20/h1-3,5-6,8-9,13-16,27H,4,7,10-12H2,(H,26,28)/f/h28H

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

AuxInfo 1/1/N:1,2,3,23,5,6,22,7,4,24,20,21,8,9,10,11,13,14,16,17,12,15,18,19,31,28,29,25,26,27,30/E:(2,3)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4;d5s6;d9s12;s8d12;s7d8;d10;;;s13s18;s14s19;s17;s22;s23;s11s17;d18;d19s26;s10d11;s9s15;s18s19s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:2.0642,-7.6443,0;1.3941,-6.902,0;3.0433,-7.4409,0;.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;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;-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;1.9089,-8.1196,0;.905,-7.0058,0;3.3767,-7.8135,0;.8677,-.9978,0;1.3713,-5.5754,0;3.845,-6.3837,0;-.4327,-.2506,0;.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 CHEMBL5196971_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196971_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196971_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196971_t1.sdf

Formula	C₂₄H₂₃FN₆
MW	414.49
InChIKey	GYNFPVIKWHESNR-LBOYIXSDNA-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	87.1524
PM7_Total_Energy_ev	-4839.4424
PM7_Electronic_Energy_ev	-43191.15155
PM7_Dipole_Debye	6.88275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	397.02
PM7_COSMO_Volue_cubic_ang	505.02
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.4910221067890794
OPENEYE_Name	3-[[5-benzyl-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1~{H}-indole
SMILES	c1ccc(cc1)Cc2nnc(n2CCCc3cnc[nH]3)Cc4c[nH]c5c4ccc(c5)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2Cc1nnc(n1CCCc1cnc[nH]1)Cc1ccccc1
InChI	1/C24H23FN6/c25-19-8-9-21-18(14-27-22(21)13-19)12-24-30-29-23(11-17-5-2-1-3-6-17)31(24)10-4-7-20-15-26-16-28-20/h1-3,5-6,8-9,13-16,27H,4,7,10-12H2,(H,26,28)/f/h28H
InChI_3D	1S/C24H23FN6/c25-19-8-9-21-18(14-27-22(21)13-19)12-24-30-29-23(11-17-5-2-1-3-6-17)31(24)10-4-7-20-15-26-16-28-20/h1-3,5-6,8-9,13-16,27H,4,7,10-12H2,(H,26,28)
AuxInfo	1/1/N:1,2,3,23,5,6,22,7,4,24,20,21,8,9,10,11,13,14,16,17,12,15,18,19,31,28,29,25,26,27,30/E:(2,3)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4;d5s6;d9s12;s8d12;s7d8;d10;;;s13s18;s14s19;s17;s22;s23;s11s17;d18;d19s26;s10d11;s9s15;s18s19s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:2.0642,-7.6443,0;1.3941,-6.902,0;3.0433,-7.4409,0;.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;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;-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;1.9089,-8.1196,0;.905,-7.0058,0;3.3767,-7.8135,0;.8677,-.9978,0;1.3713,-5.5754,0;3.845,-6.3837,0;-.4327,-.2506,0;.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	CHEMBL5196971_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196971_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196971_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196971_t1.sdf