CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107552_s0 (8063)

Formula C₁₇H₂₈N₄O₇S

MW 432.49

InChIKey ANSRIEKSLLWAIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.77

logP 0.9371

PSA 151.79

MR 107.253

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.44411

PM7_Total_Energy_ev -5453.77779

PM7_Electronic_Energy_ev -47821.44264

PM7_Dipole_Debye 1.66304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.871

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 404.85

PM7_COSMO_Volue_cubic_ang 511.69

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 7.871

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 2.352741822114085

OPENEYE_Name [~{tert}-butyl-[(2~{R})-2-hydroxy-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propyl]carbamoyl]oxymethyl acetate

SMILES c1(c(nsn1)OCC(CN(C(=O)OCOC(=O)C)C(C)(C)C)O)N2CCOCC2

Canonical_SMILES O[C@H](CN(C(C)(C)C)C(=O)OCOC(=O)C)COc1nsnc1N1CCOCC1

InChI 1/C17H28N4O7S/c1-12(22)27-11-28-16(24)21(17(2,3)4)9-13(23)10-26-15-14(18-29-19-15)20-5-7-25-8-6-20/h13,23H,5-11H2,1-4H3

InChI_3D 1S/C17H28N4O7S/c1-12(22)27-11-28-16(24)21(17(2,3)4)9-13(23)10-26-15-14(18-29-19-15)20-5-7-25-8-6-20/h13,23H,5-11H2,1-4H3/t13-/m1/s1

AuxInfo 1/0/N:9,10,11,12,5,6,7,8,13,14,15,3,16,1,2,4,17,18,19,20,21,22,25,23,24,26,27,28,29/E:(2,3,4)(5,6)(7,8)/rA:57cCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s3;;;;;;;s13s14;s10s11s12;d1;d2;s1s5s6;s4s13s17;d3;d4;s7s8;s16;s2s14;s3s15;s4s15;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s25;/rC:.8675,-1.4975,0;.058,-2.0872,0;-7.1346,-1.5722,0;-4.8164,-4.1462,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.0857,-1.2632,0;-3.4493,-6.4114,0;-4.6355,-5.6413,0;-2.6792,-5.2253,0;-3.1223,-3.7859,0;-1.6361,-2.4475,0;-5.9755,-2.8592,0;-2.3792,-3.1167,0;-3.6573,-5.4333,0;1.6757,-2.0863,0;.3665,-3.0401,0;.8675,-.4975,0;-3.8653,-4.4552,0;-6.3916,-.9029,0;-5.5595,-4.8154,0;.8675,1.5129,0;-3.0484,-2.3737,0;-.893,-1.7783,0;-6.9266,-2.5503,0;-5.0244,-3.1681,0;1.3711,-3.0392,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.9313,-.7877,0;-8.2402,-1.7388,0;-8.5613,-1.1088,0;-2.9602,-6.3074,0;-3.9384,-6.5154,0;-3.3453,-6.9005,0;-4.5314,-6.1304,0;-4.7395,-5.1522,0;-5.1245,-5.7453,0;-2.7832,-4.7362,0;-2.5752,-5.7143,0;-2.1901,-5.1213,0;-2.7877,-4.1575,0;-3.4569,-3.4144,0;-1.9707,-2.076,0;-1.3015,-2.8191,0;-6.13,-3.3347,0;-5.8211,-2.3836,0;-2.0446,-3.4883,0;-3.5375,-2.4777,0;

Duplicates CHEMBL107552_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107552_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107552_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107552_s0.sdf

Formula	C₁₇H₂₈N₄O₇S
MW	432.49
InChIKey	ANSRIEKSLLWAIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.77
logP	0.9371
PSA	151.79
MR	107.253
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.44411
PM7_Total_Energy_ev	-5453.77779
PM7_Electronic_Energy_ev	-47821.44264
PM7_Dipole_Debye	1.66304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.871
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	404.85
PM7_COSMO_Volue_cubic_ang	511.69
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	7.871
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	2.352741822114085
OPENEYE_Name	[~{tert}-butyl-[(2~{R})-2-hydroxy-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propyl]carbamoyl]oxymethyl acetate
SMILES	c1(c(nsn1)OCC(CN(C(=O)OCOC(=O)C)C(C)(C)C)O)N2CCOCC2
Canonical_SMILES	O[C@H](CN(C(C)(C)C)C(=O)OCOC(=O)C)COc1nsnc1N1CCOCC1
InChI	1/C17H28N4O7S/c1-12(22)27-11-28-16(24)21(17(2,3)4)9-13(23)10-26-15-14(18-29-19-15)20-5-7-25-8-6-20/h13,23H,5-11H2,1-4H3
InChI_3D	1S/C17H28N4O7S/c1-12(22)27-11-28-16(24)21(17(2,3)4)9-13(23)10-26-15-14(18-29-19-15)20-5-7-25-8-6-20/h13,23H,5-11H2,1-4H3/t13-/m1/s1
AuxInfo	1/0/N:9,10,11,12,5,6,7,8,13,14,15,3,16,1,2,4,17,18,19,20,21,22,25,23,24,26,27,28,29/E:(2,3,4)(5,6)(7,8)/rA:57cCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s3;;;;;;;s13s14;s10s11s12;d1;d2;s1s5s6;s4s13s17;d3;d4;s7s8;s16;s2s14;s3s15;s4s15;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s25;/rC:.8675,-1.4975,0;.058,-2.0872,0;-7.1346,-1.5722,0;-4.8164,-4.1462,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.0857,-1.2632,0;-3.4493,-6.4114,0;-4.6355,-5.6413,0;-2.6792,-5.2253,0;-3.1223,-3.7859,0;-1.6361,-2.4475,0;-5.9755,-2.8592,0;-2.3792,-3.1167,0;-3.6573,-5.4333,0;1.6757,-2.0863,0;.3665,-3.0401,0;.8675,-.4975,0;-3.8653,-4.4552,0;-6.3916,-.9029,0;-5.5595,-4.8154,0;.8675,1.5129,0;-3.0484,-2.3737,0;-.893,-1.7783,0;-6.9266,-2.5503,0;-5.0244,-3.1681,0;1.3711,-3.0392,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.9313,-.7877,0;-8.2402,-1.7388,0;-8.5613,-1.1088,0;-2.9602,-6.3074,0;-3.9384,-6.5154,0;-3.3453,-6.9005,0;-4.5314,-6.1304,0;-4.7395,-5.1522,0;-5.1245,-5.7453,0;-2.7832,-4.7362,0;-2.5752,-5.7143,0;-2.1901,-5.1213,0;-2.7877,-4.1575,0;-3.4569,-3.4144,0;-1.9707,-2.076,0;-1.3015,-2.8191,0;-6.13,-3.3347,0;-5.8211,-2.3836,0;-2.0446,-3.4883,0;-3.5375,-2.4777,0;
Duplicates	CHEMBL107552_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107552_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107552_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107552_s0.sdf