CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198914 (2541867)

Formula C₂₆H₃₁FN₄O

MW 434.56

InChIKey TVGKYTYMRHNRJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.1161

PSA 41.37

MR 135.764

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.70411

PM7_Total_Energy_ev -5115.7999

PM7_Electronic_Energy_ev -45895.50552

PM7_Dipole_Debye 3.96923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 458.55

PM7_COSMO_Volue_cubic_ang 552.83

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 2.6583516070502853

OPENEYE_Name 1-[4-[2-(3,3-dimethylbutyl)-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one

SMILES c1cc(cc(c1)F)c2ccc3c(c2)nn(c3N4CCN(CC4)C(=O)C=C)CCC(C)(C)C

Canonical_SMILES C=CC(=O)N1CCN(CC1)c1n(CCC(C)(C)C)nc2c1ccc(c2)c1cccc(c1)F

InChI 1/C26H31FN4O/c1-5-24(32)29-13-15-30(16-14-29)25-22-10-9-20(19-7-6-8-21(27)17-19)18-23(22)28-31(25)12-11-26(2,3)4/h5-10,17-18H,1,11-16H2,2-4H3

InChI_3D 1S/C26H31FN4O/c1-5-24(32)29-13-15-30(16-14-29)25-22-10-9-20(19-7-6-8-21(27)17-19)18-23(22)28-31(25)12-11-26(2,3)4/h5-10,17-18H,1,11-16H2,2-4H3

AuxInfo 1/0/N:14,21,22,23,15,1,3,5,4,2,24,25,19,20,17,18,7,6,10,9,12,8,11,16,13,26,32,27,30,29,28,31/E:(2,3,4)(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7s9;s6s8;d5s7;d8;;d14;s15;;;s17;s18;;;;;s24;s21s22s23s24;d11;s13s25s27;s13s17s18;s16s19s20;d16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-1.7416,3.0124,0;2.6938,-.3126,0;5.2199,-5.2856,0;4.911,-4.3345,0;3.9328,-4.1266,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;4.2856,3.5023,0;5.2857,2.5023,0;3.2857,2.5022,0;4.2857,1.5023,0;4.2858,.5023,0;4.2857,2.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;3.2637,-4.8697,0;-1.7459,4.0124,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;5.709,-5.3896,0;4.8854,-5.6572,0;5.2456,-3.963,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;3.7856,3.5022,0;4.7856,3.5023,0;4.2856,4.0023,0;5.2857,3.0023,0;5.2857,2.0023,0;5.7857,2.5023,0;3.2857,3.0022,0;3.2857,2.0022,0;2.7857,2.5022,0;3.7857,1.5022,0;4.7857,1.5023,0;4.2858,.0023,0;4.7858,.5023,0;

Duplicates CHEMBL5198914

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198914.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198914.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198914.sdf

Formula	C₂₆H₃₁FN₄O
MW	434.56
InChIKey	TVGKYTYMRHNRJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.1161
PSA	41.37
MR	135.764
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.70411
PM7_Total_Energy_ev	-5115.7999
PM7_Electronic_Energy_ev	-45895.50552
PM7_Dipole_Debye	3.96923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	458.55
PM7_COSMO_Volue_cubic_ang	552.83
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	2.6583516070502853
OPENEYE_Name	1-[4-[2-(3,3-dimethylbutyl)-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc(cc(c1)F)c2ccc3c(c2)nn(c3N4CCN(CC4)C(=O)C=C)CCC(C)(C)C
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1n(CCC(C)(C)C)nc2c1ccc(c2)c1cccc(c1)F
InChI	1/C26H31FN4O/c1-5-24(32)29-13-15-30(16-14-29)25-22-10-9-20(19-7-6-8-21(27)17-19)18-23(22)28-31(25)12-11-26(2,3)4/h5-10,17-18H,1,11-16H2,2-4H3
InChI_3D	1S/C26H31FN4O/c1-5-24(32)29-13-15-30(16-14-29)25-22-10-9-20(19-7-6-8-21(27)17-19)18-23(22)28-31(25)12-11-26(2,3)4/h5-10,17-18H,1,11-16H2,2-4H3
AuxInfo	1/0/N:14,21,22,23,15,1,3,5,4,2,24,25,19,20,17,18,7,6,10,9,12,8,11,16,13,26,32,27,30,29,28,31/E:(2,3,4)(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7s9;s6s8;d5s7;d8;;d14;s15;;;s17;s18;;;;;s24;s21s22s23s24;d11;s13s25s27;s13s17s18;s16s19s20;d16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-1.7416,3.0124,0;2.6938,-.3126,0;5.2199,-5.2856,0;4.911,-4.3345,0;3.9328,-4.1266,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;4.2856,3.5023,0;5.2857,2.5023,0;3.2857,2.5022,0;4.2857,1.5023,0;4.2858,.5023,0;4.2857,2.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;3.2637,-4.8697,0;-1.7459,4.0124,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;5.709,-5.3896,0;4.8854,-5.6572,0;5.2456,-3.963,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;3.7856,3.5022,0;4.7856,3.5023,0;4.2856,4.0023,0;5.2857,3.0023,0;5.2857,2.0023,0;5.7857,2.5023,0;3.2857,3.0022,0;3.2857,2.0022,0;2.7857,2.5022,0;3.7857,1.5022,0;4.7857,1.5023,0;4.2858,.0023,0;4.7858,.5023,0;
Duplicates	CHEMBL5198914
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198914.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198914.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198914.sdf