CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196213_p7 (2538969)

Formula C₂₁H₂₃F₃N₃O

MW 390.43

InChIKey VWIJXNRUNDGWHS-MIFMQAPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.915

PSA 42.35

MR 106.135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.5381

PM7_Total_Energy_ev -5133.58994

PM7_Electronic_Energy_ev -37465.8586

PM7_Dipole_Debye 15.82456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.065

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 405.3

PM7_COSMO_Volue_cubic_ang 456.92

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 12.065

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -8.03

PM7_Electronigativity_ev 8.03

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 7.990198265179678

OPENEYE_Name 5-[[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-ium-1-yl]methyl]-1~{H}-indazole

SMILES c1cc(cc(c1)C(F)(F)F)COC2CC[NH+](CC2)Cc3ccc4c(c3)cn[nH]4

Canonical_SMILES FC(c1cccc(c1)CO[C@@H]1CC[N@H+](CC1)Cc1ccc2c(c1)cn[nH]2)(F)F

InChI 1/C21H22F3N3O/c22-21(23,24)18-3-1-2-16(11-18)14-28-19-6-8-27(9-7-19)13-15-4-5-20-17(10-15)12-25-26-20/h1-5,10-12,19H,6-9,13-14H2,(H,25,26)/p+1/fC21H23F3N3O/h26-27H/q+1

InChI_3D 1S/C21H22F3N3O/c22-21(23,24)18-3-1-2-16(11-18)14-28-19-6-8-27(9-7-19)13-15-4-5-20-17(10-15)12-25-26-20/h1-5,10-12,19H,6-9,13-14H2,(H,25,26)/p+1

AuxInfo 1/1/N:1,2,3,4,5,14,15,16,17,6,7,8,19,20,10,11,9,12,18,13,21,26,27,28,22,23,24,25/E:(6,7)(8,9)(22,23,24)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s6s8;s4d6;s2d7;d3s7;s5d9;;;s14;s15;s14s15;s10;s11;s12;d8;s13s22;s16s17s19;s18s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;s24;/rC:-8.4774,-4.4006,0;-7.6128,-3.8982,0;-9.3479,-3.8979,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;-8.4803,-2.3955,0;2.6938,-.3126,0;1.736,-.0013,0;;-7.6098,-2.8981,0;-9.3537,-2.8928,0;1.736,1.0058,0;-3.7183,-.2605,0;-4.0205,-1.969,0;-2.7285,-.4357,0;-3.0307,-2.1441,0;-4.3593,-1.0281,0;-.8653,-.5012,0;-6.743,-2.3995,0;-10.2197,-2.3927,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-5.8762,-1.9008,0;-10.7198,-3.2587,0;-9.7196,-1.5268,0;-11.0857,-1.8927,0;-8.4767,-4.9006,0;-7.1798,-4.1482,0;-9.7802,-4.1492,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;-8.4787,-1.8955,0;2.8483,-.7881,0;-4.1516,-.0111,0;-3.5475,.2094,0;-4.0213,-2.469,0;-4.5131,-2.0546,0;-2.7292,.0643,0;-2.2363,-.3472,0;-2.5988,-2.3961,0;-3.2029,-2.6135,0;-4.6808,-.6452,0;-.6147,-.9339,0;-1.1159,-.0686,0;-6.9923,-1.9661,0;-6.4936,-2.8329,0;2.8483,1.7923,0;-2.0592,-1.7622,0;

Duplicates CHEMBL5196213_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p7.sdf

Formula	C₂₁H₂₃F₃N₃O
MW	390.43
InChIKey	VWIJXNRUNDGWHS-MIFMQAPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.915
PSA	42.35
MR	106.135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.5381
PM7_Total_Energy_ev	-5133.58994
PM7_Electronic_Energy_ev	-37465.8586
PM7_Dipole_Debye	15.82456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.065
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	405.3
PM7_COSMO_Volue_cubic_ang	456.92
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	12.065
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-8.03
PM7_Electronigativity_ev	8.03
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	7.990198265179678
OPENEYE_Name	5-[[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-ium-1-yl]methyl]-1~{H}-indazole
SMILES	c1cc(cc(c1)C(F)(F)F)COC2CC[NH+](CC2)Cc3ccc4c(c3)cn[nH]4
Canonical_SMILES	FC(c1cccc(c1)CO[C@@H]1CC[N@H+](CC1)Cc1ccc2c(c1)cn[nH]2)(F)F
InChI	1/C21H22F3N3O/c22-21(23,24)18-3-1-2-16(11-18)14-28-19-6-8-27(9-7-19)13-15-4-5-20-17(10-15)12-25-26-20/h1-5,10-12,19H,6-9,13-14H2,(H,25,26)/p+1/fC21H23F3N3O/h26-27H/q+1
InChI_3D	1S/C21H22F3N3O/c22-21(23,24)18-3-1-2-16(11-18)14-28-19-6-8-27(9-7-19)13-15-4-5-20-17(10-15)12-25-26-20/h1-5,10-12,19H,6-9,13-14H2,(H,25,26)/p+1
AuxInfo	1/1/N:1,2,3,4,5,14,15,16,17,6,7,8,19,20,10,11,9,12,18,13,21,26,27,28,22,23,24,25/E:(6,7)(8,9)(22,23,24)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s6s8;s4d6;s2d7;d3s7;s5d9;;;s14;s15;s14s15;s10;s11;s12;d8;s13s22;s16s17s19;s18s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;s24;/rC:-8.4774,-4.4006,0;-7.6128,-3.8982,0;-9.3479,-3.8979,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;-8.4803,-2.3955,0;2.6938,-.3126,0;1.736,-.0013,0;;-7.6098,-2.8981,0;-9.3537,-2.8928,0;1.736,1.0058,0;-3.7183,-.2605,0;-4.0205,-1.969,0;-2.7285,-.4357,0;-3.0307,-2.1441,0;-4.3593,-1.0281,0;-.8653,-.5012,0;-6.743,-2.3995,0;-10.2197,-2.3927,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-5.8762,-1.9008,0;-10.7198,-3.2587,0;-9.7196,-1.5268,0;-11.0857,-1.8927,0;-8.4767,-4.9006,0;-7.1798,-4.1482,0;-9.7802,-4.1492,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;-8.4787,-1.8955,0;2.8483,-.7881,0;-4.1516,-.0111,0;-3.5475,.2094,0;-4.0213,-2.469,0;-4.5131,-2.0546,0;-2.7292,.0643,0;-2.2363,-.3472,0;-2.5988,-2.3961,0;-3.2029,-2.6135,0;-4.6808,-.6452,0;-.6147,-.9339,0;-1.1159,-.0686,0;-6.9923,-1.9661,0;-6.4936,-2.8329,0;2.8483,1.7923,0;-2.0592,-1.7622,0;
Duplicates	CHEMBL5196213_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p7.sdf