CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187810 (2529746)

Formula C₂₂H₂₃FN₄O

MW 378.45

InChIKey KIOUHKXYVOONFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 3.96

logP 3.6998

PSA 41.37

MR 116.796

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.15223

PM7_Total_Energy_ev -4515.94233

PM7_Electronic_Energy_ev -36135.2893

PM7_Dipole_Debye 4.00121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 399.04

PM7_COSMO_Volue_cubic_ang 462.24

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.6997940949935817

OPENEYE_Name 1-[4-[2-ethyl-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)CC

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

InChI 1/C22H23FN4O/c1-3-21(28)25-10-12-26(13-11-25)22-19-9-8-17(15-20(19)24-27(22)4-2)16-6-5-7-18(23)14-16/h3,5-9,14-15H,1,4,10-13H2,2H3

InChI_3D 1S/C22H23FN4O/c1-3-21(28)25-10-12-26(13-11-25)22-19-9-8-17(15-20(19)24-27(22)4-2)16-6-5-7-18(23)14-16/h3,5-9,14-15H,1,4,10-13H2,2H3

AuxInfo 1/0/N:14,21,15,22,1,3,5,4,2,19,20,17,18,7,6,10,9,12,8,11,16,13,28,23,26,25,24,27/E:(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7s9;s6s8;d5s7;d8;;d14;s15;;;s17;s18;;s21;d11;s13s22s23;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;/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;5.2858,.5023,0;4.2858,.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;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;4.2858,.0023,0;4.2858,1.0023,0;

Duplicates CHEMBL5187810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187810.sdf

Formula	C₂₂H₂₃FN₄O
MW	378.45
InChIKey	KIOUHKXYVOONFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	3.96
logP	3.6998
PSA	41.37
MR	116.796
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.15223
PM7_Total_Energy_ev	-4515.94233
PM7_Electronic_Energy_ev	-36135.2893
PM7_Dipole_Debye	4.00121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	399.04
PM7_COSMO_Volue_cubic_ang	462.24
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.6997940949935817
OPENEYE_Name	1-[4-[2-ethyl-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)CC
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1n(CC)nc2c1ccc(c2)c1cccc(c1)F
InChI	1/C22H23FN4O/c1-3-21(28)25-10-12-26(13-11-25)22-19-9-8-17(15-20(19)24-27(22)4-2)16-6-5-7-18(23)14-16/h3,5-9,14-15H,1,4,10-13H2,2H3
InChI_3D	1S/C22H23FN4O/c1-3-21(28)25-10-12-26(13-11-25)22-19-9-8-17(15-20(19)24-27(22)4-2)16-6-5-7-18(23)14-16/h3,5-9,14-15H,1,4,10-13H2,2H3
AuxInfo	1/0/N:14,21,15,22,1,3,5,4,2,19,20,17,18,7,6,10,9,12,8,11,16,13,28,23,26,25,24,27/E:(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7s9;s6s8;d5s7;d8;;d14;s15;;;s17;s18;;s21;d11;s13s22s23;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;/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;5.2858,.5023,0;4.2858,.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;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;4.2858,.0023,0;4.2858,1.0023,0;
Duplicates	CHEMBL5187810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187810.sdf