CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193103_p7 (2535566)

Formula C₂₃H₂₉F₃N₅O

MW 448.51

InChIKey HPCHKTZCFMXPGM-UZAUCYFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.1145

PSA 46.98

MR 126.495

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.58564

PM7_Total_Energy_ev -5832.82627

PM7_Electronic_Energy_ev -51738.96458

PM7_Dipole_Debye 13.05468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.402

PM7_LUMO_Energy_ev -3.324

PM7_COSMO_Area_square_ang 417.99

PM7_COSMO_Volue_cubic_ang 532.18

PM7_Electron_Affinity_ev 3.324

PM7_Ionization_Energy_ev 11.402

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -7.363

PM7_Electronigativity_ev 7.363

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 6.711286085664769

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

SMILES c1cc(cc(c1)N2CC[NH+](CC2)CCCCCCn3c(=O)n4ccccc4n3)C(F)(F)F

Canonical_SMILES O=c1n(CCCCCC[NH+]2CCN(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/p+1/fC23H29F3N5O/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:13.9364,-3.0747,0;14.8758,-2.7317,0;13.1676,-2.4271,0;14.2853,-1.1001,0;15.0541,-1.7477,0;13.3381,-1.4366,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;11.6339,-1.1352,0;12.7515,.1916,0;10.8652,-.4877,0;11.9827,.8391,0;6.2858,.5024,0;7.2858,.5024,0;5.2858,.5023,0;8.2858,.5025,0;4.2858,.5023,0;9.2858,.5025,0;15.9949,-1.4088,0;2.6938,-.3126,0;12.5733,-.7924,0;1.736,1.0058,0;3.2858,.5022,0;11.0358,.5027,0;3.0029,2.2678,0;15.656,-.468,0;16.3338,-2.3496,0;16.9358,-1.0699,0;13.8494,-3.5671,0;15.2582,-3.0538,0;12.6979,-2.5987,0;14.3745,-.6082,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;11.8839,-1.5682,0;11.2506,-1.4562,0;13.0027,.6239,0;13.2207,.0189,0;10.6152,-.9207,0;10.395,-.3176,0;11.7352,1.2736,0;12.367,1.1591,0;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;10.9508,.9954,0;

Duplicates CHEMBL5193103_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p7.sdf

Formula	C₂₃H₂₉F₃N₅O
MW	448.51
InChIKey	HPCHKTZCFMXPGM-UZAUCYFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.1145
PSA	46.98
MR	126.495
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.58564
PM7_Total_Energy_ev	-5832.82627
PM7_Electronic_Energy_ev	-51738.96458
PM7_Dipole_Debye	13.05468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.402
PM7_LUMO_Energy_ev	-3.324
PM7_COSMO_Area_square_ang	417.99
PM7_COSMO_Volue_cubic_ang	532.18
PM7_Electron_Affinity_ev	3.324
PM7_Ionization_Energy_ev	11.402
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-7.363
PM7_Electronigativity_ev	7.363
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	6.711286085664769
OPENEYE_Name	2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(cc(c1)N2CC[NH+](CC2)CCCCCCn3c(=O)n4ccccc4n3)C(F)(F)F
Canonical_SMILES	O=c1n(CCCCCC[NH+]2CCN(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/p+1/fC23H29F3N5O/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:13.9364,-3.0747,0;14.8758,-2.7317,0;13.1676,-2.4271,0;14.2853,-1.1001,0;15.0541,-1.7477,0;13.3381,-1.4366,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;11.6339,-1.1352,0;12.7515,.1916,0;10.8652,-.4877,0;11.9827,.8391,0;6.2858,.5024,0;7.2858,.5024,0;5.2858,.5023,0;8.2858,.5025,0;4.2858,.5023,0;9.2858,.5025,0;15.9949,-1.4088,0;2.6938,-.3126,0;12.5733,-.7924,0;1.736,1.0058,0;3.2858,.5022,0;11.0358,.5027,0;3.0029,2.2678,0;15.656,-.468,0;16.3338,-2.3496,0;16.9358,-1.0699,0;13.8494,-3.5671,0;15.2582,-3.0538,0;12.6979,-2.5987,0;14.3745,-.6082,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;11.8839,-1.5682,0;11.2506,-1.4562,0;13.0027,.6239,0;13.2207,.0189,0;10.6152,-.9207,0;10.395,-.3176,0;11.7352,1.2736,0;12.367,1.1591,0;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;10.9508,.9954,0;
Duplicates	CHEMBL5193103_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193103_p7.sdf