CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188124_p7 (2530072)

Formula C₂₆H₃₈N₃O₃S

MW 472.66

InChIKey CKEIRRVXKZLWHJ-OCLKQGRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.8275

PSA 103.87

MR 139.795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.49858

PM7_Total_Energy_ev -5321.69782

PM7_Electronic_Energy_ev -49220.54673

PM7_Dipole_Debye 27.76545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev -3.634

PM7_COSMO_Area_square_ang 506.15

PM7_COSMO_Volue_cubic_ang 598.82

PM7_Electron_Affinity_ev 3.634

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 6.627

PM7_Global_Hardness_ev 3.3135

PM7_Global_Softness_ev 0.3017956843217142

PM7_Chemical_Potential_ev -6.9475

PM7_Electronigativity_ev 6.9475

PM7_Back_Donation_Energy_ev -0.828375

PM7_Electrophilicity_ev 7.283500264071224

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

SMILES c1c(c(c(s1)C(C2CCC(CC2)[NH+]3CC(C3)OC)C)C)C(=O)NCc4c(cc([nH]c4=O)C)C

Canonical_SMILES CO[C@@H]1C[N@@H+](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)/p+1/fC26H38N3O3S/h27-29H/q+1

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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:4.4345,-1.502,0;4.3301,-.5075,0;5.2462,-.1027,0;5.9161,-.8473,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;10.3665,-.7331,0;9.1212,.475,0;11.0664,-.0117,0;9.8212,1.1964,0;12.4383,2.1271,0;13.5334,1.2325,0;9.3974,-.4861,0;10.7973,.9568,0;13.4331,2.2273,0;5.4556,.8751,0;0,-1,0;-1.735,2.0001,0;7.7599,-1.6614,0;15.4231,2.4278,0;1.7328,-.0038,0;7.6568,-.6667,0;0,2.0104,0;12.5385,1.1322,0;2.5981,-.505,0;1.735,2.0001,0;3.4663,.9937,0;14.4281,2.3276,0;5.4117,-1.7161,0;4.0619,-1.8354,0;-1.3001,.2469,0;10.1612,-1.189,0;10.7801,-1.0141,0;8.8279,.8799,0;8.6717,.256,0;11.3586,-.4175,0;11.5172,.2047,0;10.0238,1.6535,0;9.4068,1.4762,0;12.3881,2.6246,0;11.9408,2.077,0;13.5835,.735,0;14.0309,1.2826,0;9.3609,-.9848,0;10.8324,1.4555,0;13.383,2.7248,0;5.9445,.7704,0;4.9667,.9798,0;5.5603,1.364,0;.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;7.2626,-1.7129,0;8.2573,-1.6098,0;7.8115,-2.1587,0;15.4732,1.9304,0;15.3729,2.9253,0;15.9205,2.478,0;1.4822,-.4364,0;1.9834,.4289,0;7.6052,-.1694,0;0,2.5104,0;2.5974,-1.005,0;12.5886,.6347,0;

Duplicates CHEMBL5188124_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p7.sdf

Formula	C₂₆H₃₈N₃O₃S
MW	472.66
InChIKey	CKEIRRVXKZLWHJ-OCLKQGRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.8275
PSA	103.87
MR	139.795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.49858
PM7_Total_Energy_ev	-5321.69782
PM7_Electronic_Energy_ev	-49220.54673
PM7_Dipole_Debye	27.76545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	-3.634
PM7_COSMO_Area_square_ang	506.15
PM7_COSMO_Volue_cubic_ang	598.82
PM7_Electron_Affinity_ev	3.634
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	6.627
PM7_Global_Hardness_ev	3.3135
PM7_Global_Softness_ev	0.3017956843217142
PM7_Chemical_Potential_ev	-6.9475
PM7_Electronigativity_ev	6.9475
PM7_Back_Donation_Energy_ev	-0.828375
PM7_Electrophilicity_ev	7.283500264071224
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-5-[(1~{R})-1-[4-(3-methoxyazetidin-1-ium-1-yl)cyclohexyl]ethyl]-4-methyl-thiophene-3-carboxamide
SMILES	c1c(c(c(s1)C(C2CCC(CC2)[NH+]3CC(C3)OC)C)C)C(=O)NCc4c(cc([nH]c4=O)C)C
Canonical_SMILES	CO[C@@H]1C[N@@H+](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)/p+1/fC26H38N3O3S/h27-29H/q+1
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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:4.4345,-1.502,0;4.3301,-.5075,0;5.2462,-.1027,0;5.9161,-.8473,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;10.3665,-.7331,0;9.1212,.475,0;11.0664,-.0117,0;9.8212,1.1964,0;12.4383,2.1271,0;13.5334,1.2325,0;9.3974,-.4861,0;10.7973,.9568,0;13.4331,2.2273,0;5.4556,.8751,0;0,-1,0;-1.735,2.0001,0;7.7599,-1.6614,0;15.4231,2.4278,0;1.7328,-.0038,0;7.6568,-.6667,0;0,2.0104,0;12.5385,1.1322,0;2.5981,-.505,0;1.735,2.0001,0;3.4663,.9937,0;14.4281,2.3276,0;5.4117,-1.7161,0;4.0619,-1.8354,0;-1.3001,.2469,0;10.1612,-1.189,0;10.7801,-1.0141,0;8.8279,.8799,0;8.6717,.256,0;11.3586,-.4175,0;11.5172,.2047,0;10.0238,1.6535,0;9.4068,1.4762,0;12.3881,2.6246,0;11.9408,2.077,0;13.5835,.735,0;14.0309,1.2826,0;9.3609,-.9848,0;10.8324,1.4555,0;13.383,2.7248,0;5.9445,.7704,0;4.9667,.9798,0;5.5603,1.364,0;.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;7.2626,-1.7129,0;8.2573,-1.6098,0;7.8115,-2.1587,0;15.4732,1.9304,0;15.3729,2.9253,0;15.9205,2.478,0;1.4822,-.4364,0;1.9834,.4289,0;7.6052,-.1694,0;0,2.5104,0;2.5974,-1.005,0;12.5886,.6347,0;
Duplicates	CHEMBL5188124_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188124_p7.sdf