CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193103_p0 (2535565)

Formula C₂₃H₂₈F₃N₅O

MW 447.51

InChIKey HPCHKTZCFMXPGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 3.9003

PSA 45.78

MR 125.532

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.38068

PM7_Total_Energy_ev -5825.06411

PM7_Electronic_Energy_ev -51485.26782

PM7_Dipole_Debye 4.12682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 402.08

PM7_COSMO_Volue_cubic_ang 546.37

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.585710102629891

OPENEYE_Name 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

SMILES c1cc(cc(c1)N2CCN(CC2)CCCCCCn3c(=O)n4ccccc4n3)C(F)(F)F

Canonical_SMILES O=c1n(CCCCCCN2CCN(CC2)c2cccc(c2)C(F)(F)F)nc2n1cccc2

InChI 1/C23H28F3N5O/c24-23(25,26)19-8-7-9-20(18-19)29-16-14-28(15-17-29)11-4-1-2-5-13-31-22(32)30-12-6-3-10-21(30)27-31/h3,6-10,12,18H,1-2,4-5,11,13-17H2

InChI_3D 1S/C23H28F3N5O/c24-23(25,26)19-8-7-9-20(18-19)29-16-14-28(15-17-29)11-4-1-2-5-13-31-22(32)30-12-6-3-10-21(30)27-31/h3,6-10,12,18H,1-2,4-5,11,13-17H2

AuxInfo 1/0/N:18,17,7,20,19,9,1,2,3,8,22,10,21,15,16,13,14,4,5,6,11,12,23,30,31,32,24,28,25,26,27,29/E:(14,15)(16,17)(24,25,26)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;s18;s19;s20;s5;d11;s6s13s14;s10s11s12;s12s21s24;s15s16s22;d12;s23;s23;s23;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:14.809,-.3646,0;15.3064,.5029,0;13.8038,-.3647,0;13.8036,1.3703,0;14.8089,1.3704,0;13.296,.5028,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;11.7985,-.3647,0;11.7983,1.3701,0;10.7934,-.3648,0;10.7932,1.37,0;6.2858,.5024,0;7.2858,.5024,0;5.2858,.5023,0;8.2858,.5025,0;4.2858,.5023,0;9.2858,.5025,0;15.3101,2.2357,0;2.6938,-.3126,0;12.296,.5027,0;1.736,1.0058,0;3.2858,.5022,0;10.2858,.5026,0;3.0029,2.2678,0;14.4447,2.7369,0;16.1754,1.7345,0;15.8113,3.101,0;15.0596,-.7973,0;15.8064,.5029,0;13.5551,-.7984,0;13.5549,1.804,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;12.2686,-.5348,0;11.7121,-.8572,0;11.7119,1.8626,0;12.2685,1.5403,0;10.8812,-.857,0;10.3242,-.5376,0;10.3241,1.5428,0;10.881,1.8623,0;6.2858,.0024,0;6.2858,1.0024,0;7.2858,1.0024,0;7.2858,.0024,0;5.2858,.0023,0;5.2858,1.0023,0;8.2858,1.0025,0;8.2858,.0025,0;4.2858,.0023,0;4.2858,1.0023,0;9.2858,1.0025,0;9.2858,.0025,0;

Duplicates CHEMBL5193103_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p0.sdf

Formula	C₂₃H₂₈F₃N₅O
MW	447.51
InChIKey	HPCHKTZCFMXPGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	3.9003
PSA	45.78
MR	125.532
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.38068
PM7_Total_Energy_ev	-5825.06411
PM7_Electronic_Energy_ev	-51485.26782
PM7_Dipole_Debye	4.12682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	402.08
PM7_COSMO_Volue_cubic_ang	546.37
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.585710102629891
OPENEYE_Name	2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(cc(c1)N2CCN(CC2)CCCCCCn3c(=O)n4ccccc4n3)C(F)(F)F
Canonical_SMILES	O=c1n(CCCCCCN2CCN(CC2)c2cccc(c2)C(F)(F)F)nc2n1cccc2
InChI	1/C23H28F3N5O/c24-23(25,26)19-8-7-9-20(18-19)29-16-14-28(15-17-29)11-4-1-2-5-13-31-22(32)30-12-6-3-10-21(30)27-31/h3,6-10,12,18H,1-2,4-5,11,13-17H2
InChI_3D	1S/C23H28F3N5O/c24-23(25,26)19-8-7-9-20(18-19)29-16-14-28(15-17-29)11-4-1-2-5-13-31-22(32)30-12-6-3-10-21(30)27-31/h3,6-10,12,18H,1-2,4-5,11,13-17H2
AuxInfo	1/0/N:18,17,7,20,19,9,1,2,3,8,22,10,21,15,16,13,14,4,5,6,11,12,23,30,31,32,24,28,25,26,27,29/E:(14,15)(16,17)(24,25,26)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;s18;s19;s20;s5;d11;s6s13s14;s10s11s12;s12s21s24;s15s16s22;d12;s23;s23;s23;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:14.809,-.3646,0;15.3064,.5029,0;13.8038,-.3647,0;13.8036,1.3703,0;14.8089,1.3704,0;13.296,.5028,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;11.7985,-.3647,0;11.7983,1.3701,0;10.7934,-.3648,0;10.7932,1.37,0;6.2858,.5024,0;7.2858,.5024,0;5.2858,.5023,0;8.2858,.5025,0;4.2858,.5023,0;9.2858,.5025,0;15.3101,2.2357,0;2.6938,-.3126,0;12.296,.5027,0;1.736,1.0058,0;3.2858,.5022,0;10.2858,.5026,0;3.0029,2.2678,0;14.4447,2.7369,0;16.1754,1.7345,0;15.8113,3.101,0;15.0596,-.7973,0;15.8064,.5029,0;13.5551,-.7984,0;13.5549,1.804,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;12.2686,-.5348,0;11.7121,-.8572,0;11.7119,1.8626,0;12.2685,1.5403,0;10.8812,-.857,0;10.3242,-.5376,0;10.3241,1.5428,0;10.881,1.8623,0;6.2858,.0024,0;6.2858,1.0024,0;7.2858,1.0024,0;7.2858,.0024,0;5.2858,.0023,0;5.2858,1.0023,0;8.2858,1.0025,0;8.2858,.0025,0;4.2858,.0023,0;4.2858,1.0023,0;9.2858,1.0025,0;9.2858,.0025,0;
Duplicates	CHEMBL5193103_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p0.sdf