CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198750 (2541679)

Formula C₂₂H₂₅F₃N₄O₃

MW 450.46

InChIKey SYOWDVRTOXVUFK-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.4673

PSA 81.17

MR 111.931

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.30565

PM7_Total_Energy_ev -6067.29074

PM7_Electronic_Energy_ev -47141.98295

PM7_Dipole_Debye 8.60511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 457.79

PM7_COSMO_Volue_cubic_ang 515.12

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -5.429

PM7_Electronigativity_ev 5.429

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.799180329981954

OPENEYE_Name 5-imidazol-1-yl-~{N}-[4-(2-methoxyethoxy)cyclohexyl]-3-(trifluoromethyl)-1~{H}-indole-7-carboxamide

SMILES c1c2c(c[nH]c2c(cc1n3ccnc3)C(=O)NC4CCC(CC4)OCCOC)C(F)(F)F

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C(F)(F)F)n1cncc1

InChI 1/C22H25F3N4O3/c1-31-8-9-32-16-4-2-14(3-5-16)28-21(30)18-11-15(29-7-6-26-13-29)10-17-19(22(23,24)25)12-27-20(17)18/h6-7,10-14,16,27H,2-5,8-9H2,1H3,(H,28,30)/f/h28H

InChI_3D 1S/C22H25F3N4O3/c1-31-8-9-32-16-4-2-14(3-5-16)28-21(30)18-11-15(29-7-6-26-13-29)10-17-19(22(23,24)25)12-27-20(17)18/h6-7,10-14,16,27H,2-5,8-9H2,1H3,(H,28,30)/t14-,16-

AuxInfo 1/1/N:19,13,14,15,16,3,4,21,20,1,2,5,6,17,11,18,7,8,9,10,12,22,30,31,32,23,24,26,25,27,29,28/E:(2,3)(4,5)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5s7;s7d8;s1d2;s8;;;s13;s14;s13s14;s15s16;;;s20;s9;s3d6;s5s10;s4s6s11;s12s17;d12;s18s20;s19s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s26;/rC:.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;;.868,2.5138,0;.3476,5.7022,0;-.9825,4.5882,0;-.2977,6.4728,0;-1.6279,5.3589,0;.002,4.7638,0;-1.2888,6.3051,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;3.0028,-1.2636,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;1.734,3.0138,0;-1.2837,8.0551,0;-1.2749,11.0551,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.3117,-2.2146,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;-1.8845,.3916,0;3.7858,.5023,0;-.5996,-1.8352,0;.7799,5.4509,0;.6698,6.0846,0;-1.4155,4.3382,0;-.8111,4.1186,0;.136,6.7216,0;-.4664,6.9435,0;-2.0617,5.6076,0;-1.9489,4.9756,0;.4942,4.676,0;-1.7813,6.3914,0;-1.7719,12.0565,0;-.7719,12.0536,0;-1.2704,12.5551,0;-.7807,9.0536,0;-1.7807,9.0566,0;-1.7778,10.0566,0;-.7778,10.0536,0;2.8483,1.7924,0;-.431,2.7638,0;

Duplicates CHEMBL5198750

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198750.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198750.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198750.sdf

Formula	C₂₂H₂₅F₃N₄O₃
MW	450.46
InChIKey	SYOWDVRTOXVUFK-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.4673
PSA	81.17
MR	111.931
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.30565
PM7_Total_Energy_ev	-6067.29074
PM7_Electronic_Energy_ev	-47141.98295
PM7_Dipole_Debye	8.60511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	457.79
PM7_COSMO_Volue_cubic_ang	515.12
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-5.429
PM7_Electronigativity_ev	5.429
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.799180329981954
OPENEYE_Name	5-imidazol-1-yl-~{N}-[4-(2-methoxyethoxy)cyclohexyl]-3-(trifluoromethyl)-1~{H}-indole-7-carboxamide
SMILES	c1c2c(c[nH]c2c(cc1n3ccnc3)C(=O)NC4CCC(CC4)OCCOC)C(F)(F)F
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C(F)(F)F)n1cncc1
InChI	1/C22H25F3N4O3/c1-31-8-9-32-16-4-2-14(3-5-16)28-21(30)18-11-15(29-7-6-26-13-29)10-17-19(22(23,24)25)12-27-20(17)18/h6-7,10-14,16,27H,2-5,8-9H2,1H3,(H,28,30)/f/h28H
InChI_3D	1S/C22H25F3N4O3/c1-31-8-9-32-16-4-2-14(3-5-16)28-21(30)18-11-15(29-7-6-26-13-29)10-17-19(22(23,24)25)12-27-20(17)18/h6-7,10-14,16,27H,2-5,8-9H2,1H3,(H,28,30)/t14-,16-
AuxInfo	1/1/N:19,13,14,15,16,3,4,21,20,1,2,5,6,17,11,18,7,8,9,10,12,22,30,31,32,23,24,26,25,27,29,28/E:(2,3)(4,5)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5s7;s7d8;s1d2;s8;;;s13;s14;s13s14;s15s16;;;s20;s9;s3d6;s5s10;s4s6s11;s12s17;d12;s18s20;s19s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s26;/rC:.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;;.868,2.5138,0;.3476,5.7022,0;-.9825,4.5882,0;-.2977,6.4728,0;-1.6279,5.3589,0;.002,4.7638,0;-1.2888,6.3051,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;3.0028,-1.2636,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;1.734,3.0138,0;-1.2837,8.0551,0;-1.2749,11.0551,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.3117,-2.2146,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;-1.8845,.3916,0;3.7858,.5023,0;-.5996,-1.8352,0;.7799,5.4509,0;.6698,6.0846,0;-1.4155,4.3382,0;-.8111,4.1186,0;.136,6.7216,0;-.4664,6.9435,0;-2.0617,5.6076,0;-1.9489,4.9756,0;.4942,4.676,0;-1.7813,6.3914,0;-1.7719,12.0565,0;-.7719,12.0536,0;-1.2704,12.5551,0;-.7807,9.0536,0;-1.7807,9.0566,0;-1.7778,10.0566,0;-.7778,10.0536,0;2.8483,1.7924,0;-.431,2.7638,0;
Duplicates	CHEMBL5198750
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198750.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198750.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198750.sdf