CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196986 (2539834)

Formula C₂₂H₂₄N₄O₃S

MW 424.52

InChIKey QGGGRVZEOJMGMP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.25798

PSA 128.27

MR 115.63

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.66716

PM7_Total_Energy_ev -4832.2117

PM7_Electronic_Energy_ev -39773.37114

PM7_Dipole_Debye 5.64807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 442.64

PM7_COSMO_Volue_cubic_ang 504.41

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -5.2855

PM7_Electronigativity_ev 5.2855

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.5866619912697395

OPENEYE_Name 3-cyano-~{N}-[4-(2-methoxyethoxy)cyclohexyl]-6-thiazol-5-yl-1~{H}-indole-4-carboxamide

SMILES C(#N)c1c[nH]c2c1c(cc(c2)c3cncs3)C(=O)NC4CCC(CC4)OCCOC

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1c(C#N)c[nH]2)c1cncs1

InChI 1/C22H24N4O3S/c1-28-6-7-29-17-4-2-16(3-5-17)26-22(27)18-8-14(20-12-24-13-30-20)9-19-21(18)15(10-23)11-25-19/h8-9,11-13,16-17,25H,2-7H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H24N4O3S/c1-28-6-7-29-17-4-2-16(3-5-17)26-22(27)18-8-14(20-12-24-13-30-20)9-19-21(18)15(10-23)11-25-19/h8-9,11-13,16-17,25H,2-7H2,1H3,(H,26,27)/t16-,17-

AuxInfo 1/1/N:20,14,15,16,17,22,21,2,3,1,5,4,6,9,7,18,19,10,11,12,8,13,23,24,25,26,27,29,28,30/E:(2,3)(4,5)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1d5;s7;d2s3;s2d8;d3s8;d4s9;s10;;;s14;s15;s14s15;s16s17;;;s21;t1;s4d6;s5s11;s13s18;d13;s19s21;s20s22;s6s12;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:3.0028,-1.2636,0;;.868,1.5138,0;-.9719,2.4978,0;3.2858,.5023,0;-2.4526,1.8359,0;2.6938,-.3125,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;-.8675,1.5032,0;.8675,-1.4978,0;.3455,-4.6859,0;-.9841,-3.5713,0;-.3003,-5.4562,0;-1.6299,-4.3416,0;.0003,-3.7473,0;-1.2913,-5.288,0;-1.2774,-11.038,0;-1.2847,-8.038,0;-1.2822,-9.038,0;3.3117,-2.2146,0;-1.952,2.7035,0;2.6938,1.3169,0;.0012,-1.9973,0;1.7332,-1.9983,0;-1.2871,-7.038,0;-1.2798,-10.038,0;-1.7788,1.0909,0;-.4327,-.2506,0;.868,2.0138,0;-.6008,2.8328,0;3.7858,.5023,0;-2.9498,1.783,0;.7779,-4.4349,0;.6674,-5.0685,0;-1.417,-3.3211,0;-.8124,-3.1017,0;.1333,-5.7052,0;-.4693,-5.9268,0;-2.0638,-4.5901,0;-1.9507,-3.9581,0;.4926,-3.6598,0;-1.7838,-5.3741,0;-.7774,-11.0368,0;-1.7774,-11.0392,0;-1.2762,-11.538,0;-1.7847,-8.0392,0;-.7847,-8.0368,0;-.7822,-9.0368,0;-1.7822,-9.0392,0;2.8483,1.7924,0;-.4317,-1.7471,0;

Duplicates CHEMBL5196986

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196986.sdf

Formula	C₂₂H₂₄N₄O₃S
MW	424.52
InChIKey	QGGGRVZEOJMGMP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.25798
PSA	128.27
MR	115.63
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.66716
PM7_Total_Energy_ev	-4832.2117
PM7_Electronic_Energy_ev	-39773.37114
PM7_Dipole_Debye	5.64807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	442.64
PM7_COSMO_Volue_cubic_ang	504.41
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-5.2855
PM7_Electronigativity_ev	5.2855
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.5866619912697395
OPENEYE_Name	3-cyano-~{N}-[4-(2-methoxyethoxy)cyclohexyl]-6-thiazol-5-yl-1~{H}-indole-4-carboxamide
SMILES	C(#N)c1c[nH]c2c1c(cc(c2)c3cncs3)C(=O)NC4CCC(CC4)OCCOC
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1c(C#N)c[nH]2)c1cncs1
InChI	1/C22H24N4O3S/c1-28-6-7-29-17-4-2-16(3-5-17)26-22(27)18-8-14(20-12-24-13-30-20)9-19-21(18)15(10-23)11-25-19/h8-9,11-13,16-17,25H,2-7H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H24N4O3S/c1-28-6-7-29-17-4-2-16(3-5-17)26-22(27)18-8-14(20-12-24-13-30-20)9-19-21(18)15(10-23)11-25-19/h8-9,11-13,16-17,25H,2-7H2,1H3,(H,26,27)/t16-,17-
AuxInfo	1/1/N:20,14,15,16,17,22,21,2,3,1,5,4,6,9,7,18,19,10,11,12,8,13,23,24,25,26,27,29,28,30/E:(2,3)(4,5)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1d5;s7;d2s3;s2d8;d3s8;d4s9;s10;;;s14;s15;s14s15;s16s17;;;s21;t1;s4d6;s5s11;s13s18;d13;s19s21;s20s22;s6s12;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:3.0028,-1.2636,0;;.868,1.5138,0;-.9719,2.4978,0;3.2858,.5023,0;-2.4526,1.8359,0;2.6938,-.3125,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;-.8675,1.5032,0;.8675,-1.4978,0;.3455,-4.6859,0;-.9841,-3.5713,0;-.3003,-5.4562,0;-1.6299,-4.3416,0;.0003,-3.7473,0;-1.2913,-5.288,0;-1.2774,-11.038,0;-1.2847,-8.038,0;-1.2822,-9.038,0;3.3117,-2.2146,0;-1.952,2.7035,0;2.6938,1.3169,0;.0012,-1.9973,0;1.7332,-1.9983,0;-1.2871,-7.038,0;-1.2798,-10.038,0;-1.7788,1.0909,0;-.4327,-.2506,0;.868,2.0138,0;-.6008,2.8328,0;3.7858,.5023,0;-2.9498,1.783,0;.7779,-4.4349,0;.6674,-5.0685,0;-1.417,-3.3211,0;-.8124,-3.1017,0;.1333,-5.7052,0;-.4693,-5.9268,0;-2.0638,-4.5901,0;-1.9507,-3.9581,0;.4926,-3.6598,0;-1.7838,-5.3741,0;-.7774,-11.0368,0;-1.7774,-11.0392,0;-1.2762,-11.538,0;-1.7847,-8.0392,0;-.7847,-8.0368,0;-.7822,-9.0368,0;-1.7822,-9.0392,0;2.8483,1.7924,0;-.4317,-1.7471,0;
Duplicates	CHEMBL5196986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196986.sdf