CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189168 (2531220)

Formula C₂₁H₂₆N₄O₃S

MW 414.52

InChIKey AKPFMOGBPQGPGP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.7917

PSA 106.51

MR 113.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.94371

PM7_Total_Energy_ev -4736.63543

PM7_Electronic_Energy_ev -38705.23424

PM7_Dipole_Debye 4.21828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 440.9

PM7_COSMO_Volue_cubic_ang 491.1

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 3.330428928008408

OPENEYE_Name ~{N}-[4-(2-methoxyethoxy)cyclohexyl]-1-methyl-6-thiazol-5-yl-pyrrolo[2,3-b]pyridine-4-carboxamide

SMILES c1cn(c2c1c(cc(n2)c3cncs3)C(=O)NC4CCC(CC4)OCCOC)C

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(nc2c1ccn2C)c1scnc1

InChI 1/C21H26N4O3S/c1-25-8-7-16-17(11-18(24-20(16)25)19-12-22-13-29-19)21(26)23-14-3-5-15(6-4-14)28-10-9-27-2/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H26N4O3S/c1-25-8-7-16-17(11-18(24-20(16)25)19-12-22-13-29-19)21(26)23-14-3-5-15(6-4-14)28-10-9-27-2/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,23,26)/t14-,15-

AuxInfo 1/1/N:18,19,12,13,14,15,1,4,21,20,2,3,5,16,17,6,7,8,9,10,11,22,25,23,24,26,28,27,29/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1;d2s6;s2;d3s8;d6;s7;;;s12;s13;s12s13;s14s15;;;;s20;s3d5;d8s10;s4s10s18;s11s16;d11;s17s20;s19s21;s5s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;/rC:2.6938,.311,0;;-1.7782,-1.0988,0;3.2858,-.5036,0;-1.9478,-2.7117,0;1.736,0,0;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;1.736,-1.0071,0;.868,1.5079,0;1.3884,4.6963,0;2.7185,3.5823,0;2.0337,5.4669,0;3.3639,4.353,0;1.734,3.7579,0;3.0248,5.2992,0;3.0028,-2.2695,0;3.0079,11.0492,0;3.0167,8.0492,0;3.0138,9.0492,0;-2.4475,-1.8436,0;.868,-1.5037,0;2.6938,-1.3184,0;1.734,2.0079,0;.002,2.0079,0;3.0197,7.0492,0;3.0109,10.0492,0;-.9655,-2.5022,0;2.8483,.7865,0;-.4337,.2487,0;-1.882,-.6097,0;3.7858,-.5036,0;-2.1513,-3.1684,0;.9561,4.445,0;1.0662,5.0787,0;3.1515,3.3323,0;2.5471,3.1127,0;1.6,5.7157,0;2.2024,5.9376,0;3.7977,4.6017,0;3.6849,3.9697,0;1.2418,3.6701,0;3.5173,5.3855,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.5079,11.0506,0;2.5079,11.0477,0;3.0065,11.5492,0;2.5167,8.0477,0;3.5167,8.0507,0;3.5138,9.0507,0;2.5138,9.0477,0;2.167,1.7579,0;

Duplicates CHEMBL5189168

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189168.sdf

Formula	C₂₁H₂₆N₄O₃S
MW	414.52
InChIKey	AKPFMOGBPQGPGP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.7917
PSA	106.51
MR	113.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.94371
PM7_Total_Energy_ev	-4736.63543
PM7_Electronic_Energy_ev	-38705.23424
PM7_Dipole_Debye	4.21828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	440.9
PM7_COSMO_Volue_cubic_ang	491.1
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	3.330428928008408
OPENEYE_Name	~{N}-[4-(2-methoxyethoxy)cyclohexyl]-1-methyl-6-thiazol-5-yl-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILES	c1cn(c2c1c(cc(n2)c3cncs3)C(=O)NC4CCC(CC4)OCCOC)C
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(nc2c1ccn2C)c1scnc1
InChI	1/C21H26N4O3S/c1-25-8-7-16-17(11-18(24-20(16)25)19-12-22-13-29-19)21(26)23-14-3-5-15(6-4-14)28-10-9-27-2/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H26N4O3S/c1-25-8-7-16-17(11-18(24-20(16)25)19-12-22-13-29-19)21(26)23-14-3-5-15(6-4-14)28-10-9-27-2/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,23,26)/t14-,15-
AuxInfo	1/1/N:18,19,12,13,14,15,1,4,21,20,2,3,5,16,17,6,7,8,9,10,11,22,25,23,24,26,28,27,29/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1;d2s6;s2;d3s8;d6;s7;;;s12;s13;s12s13;s14s15;;;;s20;s3d5;d8s10;s4s10s18;s11s16;d11;s17s20;s19s21;s5s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;/rC:2.6938,.311,0;;-1.7782,-1.0988,0;3.2858,-.5036,0;-1.9478,-2.7117,0;1.736,0,0;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;1.736,-1.0071,0;.868,1.5079,0;1.3884,4.6963,0;2.7185,3.5823,0;2.0337,5.4669,0;3.3639,4.353,0;1.734,3.7579,0;3.0248,5.2992,0;3.0028,-2.2695,0;3.0079,11.0492,0;3.0167,8.0492,0;3.0138,9.0492,0;-2.4475,-1.8436,0;.868,-1.5037,0;2.6938,-1.3184,0;1.734,2.0079,0;.002,2.0079,0;3.0197,7.0492,0;3.0109,10.0492,0;-.9655,-2.5022,0;2.8483,.7865,0;-.4337,.2487,0;-1.882,-.6097,0;3.7858,-.5036,0;-2.1513,-3.1684,0;.9561,4.445,0;1.0662,5.0787,0;3.1515,3.3323,0;2.5471,3.1127,0;1.6,5.7157,0;2.2024,5.9376,0;3.7977,4.6017,0;3.6849,3.9697,0;1.2418,3.6701,0;3.5173,5.3855,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.5079,11.0506,0;2.5079,11.0477,0;3.0065,11.5492,0;2.5167,8.0477,0;3.5167,8.0507,0;3.5138,9.0507,0;2.5138,9.0477,0;2.167,1.7579,0;
Duplicates	CHEMBL5189168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189168.sdf