CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191920 (2534267)

Formula C₂₂H₂₇N₃O₃S

MW 413.53

InChIKey CYNRVUUNFXQFNV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.3967

PSA 93.62

MR 115.816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.16851

PM7_Total_Energy_ev -4687.01518

PM7_Electronic_Energy_ev -38573.5539

PM7_Dipole_Debye 4.82681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 445.27

PM7_COSMO_Volue_cubic_ang 500.1

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.0850799732977303

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

SMILES c1cn(c2c1c(cc(c2)c3cncs3)C(=O)NC4CCC(CC4)OCCOC)C

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1ccn2C)c1cncs1

InChI 1/C22H27N3O3S/c1-25-8-7-18-19(11-15(12-20(18)25)21-13-23-14-29-21)22(26)24-16-3-5-17(6-4-16)28-10-9-27-2/h7-8,11-14,16-17H,3-6,9-10H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H27N3O3S/c1-25-8-7-18-19(11-15(12-20(18)25)21-13-23-14-29-21)22(26)24-16-3-5-17(6-4-16)28-10-9-27-2/h7-8,11-14,16-17H,3-6,9-10H2,1-2H3,(H,24,26)/t16-,17-

AuxInfo 1/1/N:19,20,13,14,15,16,1,5,22,21,2,3,4,6,8,17,18,7,9,10,11,12,23,25,24,26,28,27,29/E:(3,4)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d7;d3s7;d4s8;s9;;;s13;s14;s13s14;s15s16;;;;s21;s4d6;s5s10s19;s12s17;d12;s18s21;s20s22;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;/rC:2.6938,-.3125,0;;.868,1.5138,0;-.9719,2.4978,0;3.2858,.5023,0;-2.4526,1.8359,0;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;3.0028,2.268,0;-1.2774,-11.038,0;-1.2847,-8.038,0;-1.2822,-9.038,0;-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;2.8483,-.788,0;-.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;3.4783,2.1135,0;2.5273,2.4225,0;3.1573,2.7435,0;-.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;-.4317,-1.7471,0;

Duplicates CHEMBL5191920

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191920.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191920.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191920.sdf

Formula	C₂₂H₂₇N₃O₃S
MW	413.53
InChIKey	CYNRVUUNFXQFNV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.3967
PSA	93.62
MR	115.816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.16851
PM7_Total_Energy_ev	-4687.01518
PM7_Electronic_Energy_ev	-38573.5539
PM7_Dipole_Debye	4.82681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	445.27
PM7_COSMO_Volue_cubic_ang	500.1
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.0850799732977303
OPENEYE_Name	~{N}-[4-(2-methoxyethoxy)cyclohexyl]-1-methyl-6-thiazol-5-yl-indole-4-carboxamide
SMILES	c1cn(c2c1c(cc(c2)c3cncs3)C(=O)NC4CCC(CC4)OCCOC)C
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1ccn2C)c1cncs1
InChI	1/C22H27N3O3S/c1-25-8-7-18-19(11-15(12-20(18)25)21-13-23-14-29-21)22(26)24-16-3-5-17(6-4-16)28-10-9-27-2/h7-8,11-14,16-17H,3-6,9-10H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H27N3O3S/c1-25-8-7-18-19(11-15(12-20(18)25)21-13-23-14-29-21)22(26)24-16-3-5-17(6-4-16)28-10-9-27-2/h7-8,11-14,16-17H,3-6,9-10H2,1-2H3,(H,24,26)/t16-,17-
AuxInfo	1/1/N:19,20,13,14,15,16,1,5,22,21,2,3,4,6,8,17,18,7,9,10,11,12,23,25,24,26,28,27,29/E:(3,4)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d7;d3s7;d4s8;s9;;;s13;s14;s13s14;s15s16;;;;s21;s4d6;s5s10s19;s12s17;d12;s18s21;s20s22;s6s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;/rC:2.6938,-.3125,0;;.868,1.5138,0;-.9719,2.4978,0;3.2858,.5023,0;-2.4526,1.8359,0;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;3.0028,2.268,0;-1.2774,-11.038,0;-1.2847,-8.038,0;-1.2822,-9.038,0;-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;2.8483,-.788,0;-.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;3.4783,2.1135,0;2.5273,2.4225,0;3.1573,2.7435,0;-.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;-.4317,-1.7471,0;
Duplicates	CHEMBL5191920
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191920.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191920.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191920.sdf