CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190868 (2533127)

Formula C₂₃H₂₁FN₆O

MW 416.46

InChIKey FEYNAFSYLAYPQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.979

PSA 67.15

MR 122.199

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.71635

PM7_Total_Energy_ev -4984.35081

PM7_Electronic_Energy_ev -41632.24418

PM7_Dipole_Debye 3.6212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 415.36

PM7_COSMO_Volue_cubic_ang 483.99

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.827340897677338

OPENEYE_Name [1-[(4-fluorophenyl)methyl]indazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1ccc2c(c1)c(nn2Cc3ccc(cc3)F)C(=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES Fc1ccc(cc1)Cn1nc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C23H21FN6O/c24-18-8-6-17(7-9-18)16-30-20-5-2-1-4-19(20)21(27-30)22(31)28-12-14-29(15-13-28)23-25-10-3-11-26-23/h1-11H,12-16H2

InChI_3D 1S/C23H21FN6O/c24-18-8-6-17(7-9-18)16-30-20-5-2-1-4-19(20)21(27-30)22(31)28-12-14-29(15-13-28)23-25-10-3-11-26-23/h1-11H,12-16H2

AuxInfo 1/0/N:1,2,9,3,6,4,5,7,8,10,11,21,22,19,20,23,13,15,12,14,16,18,17,31,24,25,26,29,28,27,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;s9;d3;s4d5;d6s12;s7d8;s12;;s16;;;s19;s20;s13;s10d17;d11s17;d16;s14s23s26;s17s19s20;s18s21s22;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4979,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;8.8882,-2.5059,0;8.2178,-3.2548,0;8.5739,-1.5566,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9332,5.1309,0;2.6938,-.3126,0;6.9253,-2.0976,0;3.0028,-1.2637,0;5.2801,-2.6346,0;5.6408,-.9378,0;4.2969,-2.4256,0;4.6577,-.7287,0;3.0029,2.2678,0;7.233,-3.0543,0;7.5957,-1.3488,0;3.2858,.5022,0;2.6938,1.3168,0;5.9472,-1.8897,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.1517,3.8555,0;4.6247,3.0519,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;9.3777,-2.6078,0;8.375,-3.7294,0;8.9074,-1.1841,0;5.7046,-2.8988,0;5.0932,-3.0984,0;5.6588,-.4381,0;6.1361,-.8691,0;4.2804,-2.9253,0;3.8021,-2.4971,0;4.2347,-.4621,0;4.8459,-.2655,0;3.4784,2.1133,0;2.5273,2.4224,0;

Duplicates CHEMBL5190868

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190868.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190868.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190868.sdf

Formula	C₂₃H₂₁FN₆O
MW	416.46
InChIKey	FEYNAFSYLAYPQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.979
PSA	67.15
MR	122.199
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.71635
PM7_Total_Energy_ev	-4984.35081
PM7_Electronic_Energy_ev	-41632.24418
PM7_Dipole_Debye	3.6212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	415.36
PM7_COSMO_Volue_cubic_ang	483.99
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.827340897677338
OPENEYE_Name	[1-[(4-fluorophenyl)methyl]indazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1ccc2c(c1)c(nn2Cc3ccc(cc3)F)C(=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C23H21FN6O/c24-18-8-6-17(7-9-18)16-30-20-5-2-1-4-19(20)21(27-30)22(31)28-12-14-29(15-13-28)23-25-10-3-11-26-23/h1-11H,12-16H2
InChI_3D	1S/C23H21FN6O/c24-18-8-6-17(7-9-18)16-30-20-5-2-1-4-19(20)21(27-30)22(31)28-12-14-29(15-13-28)23-25-10-3-11-26-23/h1-11H,12-16H2
AuxInfo	1/0/N:1,2,9,3,6,4,5,7,8,10,11,21,22,19,20,23,13,15,12,14,16,18,17,31,24,25,26,29,28,27,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;s9;d3;s4d5;d6s12;s7d8;s12;;s16;;;s19;s20;s13;s10d17;d11s17;d16;s14s23s26;s17s19s20;s18s21s22;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4979,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;8.8882,-2.5059,0;8.2178,-3.2548,0;8.5739,-1.5566,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9332,5.1309,0;2.6938,-.3126,0;6.9253,-2.0976,0;3.0028,-1.2637,0;5.2801,-2.6346,0;5.6408,-.9378,0;4.2969,-2.4256,0;4.6577,-.7287,0;3.0029,2.2678,0;7.233,-3.0543,0;7.5957,-1.3488,0;3.2858,.5022,0;2.6938,1.3168,0;5.9472,-1.8897,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.1517,3.8555,0;4.6247,3.0519,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;9.3777,-2.6078,0;8.375,-3.7294,0;8.9074,-1.1841,0;5.7046,-2.8988,0;5.0932,-3.0984,0;5.6588,-.4381,0;6.1361,-.8691,0;4.2804,-2.9253,0;3.8021,-2.4971,0;4.2347,-.4621,0;4.8459,-.2655,0;3.4784,2.1133,0;2.5273,2.4224,0;
Duplicates	CHEMBL5190868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190868.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190868.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190868.sdf