CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196213_p0 (2538968)

Formula C₂₁H₂₂F₃N₃O

MW 389.42

InChIKey VWIJXNRUNDGWHS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.7008

PSA 41.15

MR 105.173

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.07362

PM7_Total_Energy_ev -5126.20072

PM7_Electronic_Energy_ev -36920.16197

PM7_Dipole_Debye 6.25314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 399.5

PM7_COSMO_Volue_cubic_ang 453.71

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 2.7369467213114755

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

SMILES c1cc(cc(c1)C(F)(F)F)COC2CCN(CC2)Cc3ccc4c(c3)cn[nH]4

Canonical_SMILES FC(c1cccc(c1)COC1CCN(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)/f/h26H

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)

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:50nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.4468,-7.2425,0;-4.1093,-6.3012,0;-5.4364,-7.419,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;-5.7409,-5.7109,0;2.6938,-.3126,0;1.736,-.0013,0;;-4.7513,-5.5345,0;-6.0885,-6.654,0;1.736,1.0058,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-3.4703,-2.0101,0;-.8653,-.5012,0;-4.4097,-4.5946,0;-7.073,-6.8295,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7306,-1.0024,0;-4.0681,-3.6548,0;-6.8975,-7.814,0;-7.2485,-5.8451,0;-8.0575,-7.005,0;-4.1242,-7.6245,0;-3.6171,-6.2134,0;-5.6052,-7.8896,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;-6.0619,-5.3275,0;2.8483,-.7881,0;-3.9667,-1.0985,0;-3.6467,-.5406,0;-2.2834,-2.8943,0;-2.9266,-2.8942,0;-2.9275,-.1243,0;-2.2854,-.1215,0;-1.2425,-1.922,0;-1.5644,-2.4775,0;-3.9629,-1.9244,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.8796,-4.4238,0;-3.9398,-4.7654,0;2.8483,1.7923,0;

Duplicates CHEMBL5196213_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p0.sdf

Formula	C₂₁H₂₂F₃N₃O
MW	389.42
InChIKey	VWIJXNRUNDGWHS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.7008
PSA	41.15
MR	105.173
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.07362
PM7_Total_Energy_ev	-5126.20072
PM7_Electronic_Energy_ev	-36920.16197
PM7_Dipole_Debye	6.25314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	399.5
PM7_COSMO_Volue_cubic_ang	453.71
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	2.7369467213114755
OPENEYE_Name	5-[[4-[[3-(trifluoromethyl)phenyl]methoxy]-1-piperidyl]methyl]-1~{H}-indazole
SMILES	c1cc(cc(c1)C(F)(F)F)COC2CCN(CC2)Cc3ccc4c(c3)cn[nH]4
Canonical_SMILES	FC(c1cccc(c1)COC1CCN(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)/f/h26H
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)
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:50nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.4468,-7.2425,0;-4.1093,-6.3012,0;-5.4364,-7.419,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;-5.7409,-5.7109,0;2.6938,-.3126,0;1.736,-.0013,0;;-4.7513,-5.5345,0;-6.0885,-6.654,0;1.736,1.0058,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-3.4703,-2.0101,0;-.8653,-.5012,0;-4.4097,-4.5946,0;-7.073,-6.8295,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7306,-1.0024,0;-4.0681,-3.6548,0;-6.8975,-7.814,0;-7.2485,-5.8451,0;-8.0575,-7.005,0;-4.1242,-7.6245,0;-3.6171,-6.2134,0;-5.6052,-7.8896,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;-6.0619,-5.3275,0;2.8483,-.7881,0;-3.9667,-1.0985,0;-3.6467,-.5406,0;-2.2834,-2.8943,0;-2.9266,-2.8942,0;-2.9275,-.1243,0;-2.2854,-.1215,0;-1.2425,-1.922,0;-1.5644,-2.4775,0;-3.9629,-1.9244,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.8796,-4.4238,0;-3.9398,-4.7654,0;2.8483,1.7923,0;
Duplicates	CHEMBL5196213_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196213_p0.sdf