CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188124_p0 (2530071)

Formula C₂₆H₃₇N₃O₃S

MW 471.66

InChIKey CKEIRRVXKZLWHJ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.6133

PSA 102.67

MR 138.832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.4846

PM7_Total_Energy_ev -5314.36696

PM7_Electronic_Energy_ev -48693.84157

PM7_Dipole_Debye 4.29438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 500.22

PM7_COSMO_Volue_cubic_ang 595.23

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.511334163765158

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-5-[(1~{R})-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methyl-thiophene-3-carboxamide

SMILES c1c(c(c(s1)C(C2CCC(CC2)N3CC(C3)OC)C)C)C(=O)NCc4c(cc([nH]c4=O)C)C

Canonical_SMILES CO[C@@H]1CN(C1)[C@@H]1CC[C@H](CC1)[C@H](c1scc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)C

InChI 1/C26H37N3O3S/c1-15-10-16(2)28-26(31)22(15)11-27-25(30)23-14-33-24(18(23)4)17(3)19-6-8-20(9-7-19)29-12-21(13-29)32-5/h10,14,17,19-21H,6-9,11-13H2,1-5H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H37N3O3S/c1-15-10-16(2)28-26(31)22(15)11-27-25(30)23-14-33-24(18(23)4)17(3)19-6-8-20(9-7-19)29-12-21(13-29)32-5/h10,14,17,19-21H,6-9,11-13H2,1-5H3,(H,27,30)(H,28,31)/t17-,19-,20-/m1/s1

AuxInfo 1/1/N:21,22,23,20,24,11,12,13,14,5,25,15,16,1,6,8,26,3,17,18,19,7,2,4,10,9,29,27,28,31,30,32,33/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s5;d6;d5;s7;s2;;;s11;s12;;;s11s12;s13s14;s15s16;s3;s6;s8;;;s7;s4s17s23;s8s9;s15s16s18;s10s25;d9;d10;s19s24;s1s4;s1;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s29;/rC:4.3766,-1.6021,0;3.4619,-2.0063,0;3.5665,-3.0023,0;4.5456,-3.213,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-1.505,0;7.5725,-3.4071,0;7.0933,-5.0747,0;8.5386,-3.6848,0;8.0594,-5.3523,0;10.6339,-4.6078,0;10.057,-3.3167,0;6.8548,-4.1035,0;8.787,-4.6588,0;10.991,-3.6738,0;2.8225,-3.6704,0;0,-1,0;-1.735,2.0001,0;4.3408,-5.2182,0;11.7051,-1.8056,0;1.7328,-.0038,0;5.255,-4.8128,0;0,2.0104,0;9.6999,-4.2507,0;2.5981,-.505,0;1.735,2.0001,0;1.7299,-2.0038,0;11.348,-2.7397,0;5.0484,-2.3433,0;4.4804,-1.113,0;-1.3001,.2469,0;7.1676,-3.1138,0;7.7915,-2.9577,0;7.0403,-5.5718,0;6.5945,-5.1083,0;8.5902,-3.1874,0;9.0373,-3.6482,0;8.4626,-5.648,0;7.8391,-5.8011,0;11.101,-4.7863,0;10.4554,-5.0748,0;9.5899,-3.1382,0;10.2355,-2.8497,0;6.575,-3.6891,0;9.0655,-5.074,0;11.458,-3.8523,0;3.1565,-4.0424,0;2.4884,-3.2984,0;2.4504,-4.0045,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;4.5435,-5.6752,0;3.8837,-5.4208,0;4.1381,-4.7611,0;11.2381,-1.6271,0;12.1722,-1.9842,0;11.8836,-1.3386,0;1.4822,-.4364,0;1.9834,.4289,0;5.4576,-5.2699,0;0,2.5104,0;3.0315,-.2556,0;

Duplicates CHEMBL5188124_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p0.sdf

Formula	C₂₆H₃₇N₃O₃S
MW	471.66
InChIKey	CKEIRRVXKZLWHJ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.6133
PSA	102.67
MR	138.832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.4846
PM7_Total_Energy_ev	-5314.36696
PM7_Electronic_Energy_ev	-48693.84157
PM7_Dipole_Debye	4.29438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	500.22
PM7_COSMO_Volue_cubic_ang	595.23
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.511334163765158
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-5-[(1~{R})-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-4-methyl-thiophene-3-carboxamide
SMILES	c1c(c(c(s1)C(C2CCC(CC2)N3CC(C3)OC)C)C)C(=O)NCc4c(cc([nH]c4=O)C)C
Canonical_SMILES	CO[C@@H]1CN(C1)[C@@H]1CC[C@H](CC1)[C@H](c1scc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)C
InChI	1/C26H37N3O3S/c1-15-10-16(2)28-26(31)22(15)11-27-25(30)23-14-33-24(18(23)4)17(3)19-6-8-20(9-7-19)29-12-21(13-29)32-5/h10,14,17,19-21H,6-9,11-13H2,1-5H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H37N3O3S/c1-15-10-16(2)28-26(31)22(15)11-27-25(30)23-14-33-24(18(23)4)17(3)19-6-8-20(9-7-19)29-12-21(13-29)32-5/h10,14,17,19-21H,6-9,11-13H2,1-5H3,(H,27,30)(H,28,31)/t17-,19-,20-/m1/s1
AuxInfo	1/1/N:21,22,23,20,24,11,12,13,14,5,25,15,16,1,6,8,26,3,17,18,19,7,2,4,10,9,29,27,28,31,30,32,33/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s5;d6;d5;s7;s2;;;s11;s12;;;s11s12;s13s14;s15s16;s3;s6;s8;;;s7;s4s17s23;s8s9;s15s16s18;s10s25;d9;d10;s19s24;s1s4;s1;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s29;/rC:4.3766,-1.6021,0;3.4619,-2.0063,0;3.5665,-3.0023,0;4.5456,-3.213,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-1.505,0;7.5725,-3.4071,0;7.0933,-5.0747,0;8.5386,-3.6848,0;8.0594,-5.3523,0;10.6339,-4.6078,0;10.057,-3.3167,0;6.8548,-4.1035,0;8.787,-4.6588,0;10.991,-3.6738,0;2.8225,-3.6704,0;0,-1,0;-1.735,2.0001,0;4.3408,-5.2182,0;11.7051,-1.8056,0;1.7328,-.0038,0;5.255,-4.8128,0;0,2.0104,0;9.6999,-4.2507,0;2.5981,-.505,0;1.735,2.0001,0;1.7299,-2.0038,0;11.348,-2.7397,0;5.0484,-2.3433,0;4.4804,-1.113,0;-1.3001,.2469,0;7.1676,-3.1138,0;7.7915,-2.9577,0;7.0403,-5.5718,0;6.5945,-5.1083,0;8.5902,-3.1874,0;9.0373,-3.6482,0;8.4626,-5.648,0;7.8391,-5.8011,0;11.101,-4.7863,0;10.4554,-5.0748,0;9.5899,-3.1382,0;10.2355,-2.8497,0;6.575,-3.6891,0;9.0655,-5.074,0;11.458,-3.8523,0;3.1565,-4.0424,0;2.4884,-3.2984,0;2.4504,-4.0045,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;4.5435,-5.6752,0;3.8837,-5.4208,0;4.1381,-4.7611,0;11.2381,-1.6271,0;12.1722,-1.9842,0;11.8836,-1.3386,0;1.4822,-.4364,0;1.9834,.4289,0;5.4576,-5.2699,0;0,2.5104,0;3.0315,-.2556,0;
Duplicates	CHEMBL5188124_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p0.sdf