CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00373_p0 (361)

Formula C₁₃H₂₄N₄O₃S

MW 316.42

InChIKey BLJRIMJGRPQVNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 0.9584

PSA 107.98

MR 84.9715

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.46274

PM7_Total_Energy_ev -3726.665

PM7_Electronic_Energy_ev -28689.30456

PM7_Dipole_Debye 5.30301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.799

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 328.2

PM7_COSMO_Volue_cubic_ang 389.1

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 7.799

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -4.082

PM7_Electronigativity_ev 4.082

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 2.241421038471886

OPENEYE_Name (2~{S})-1-(~{tert}-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol

SMILES c1(c(nsn1)OCC(CNC(C)(C)C)O)N2CCOCC2

Canonical_SMILES O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C

InChI 1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3

InChI_3D 1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:7,8,9,3,4,5,6,10,11,12,1,2,13,17,14,15,16,19,18,20,21/E:(1,2,3)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;;;s10s11;s7s8s9;d1;d2;s1s3s4;s10s13;s5s6;s12;s2s11;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s17;s19;/rC:.8675,-1.4975,0;.058,-2.0872,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-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;-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;.8675,1.5129,0;-3.0484,-2.3737,0;-.893,-1.7783,0;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;-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;-2.0446,-3.4883,0;-4.3409,-4.3007,0;-3.5375,-2.4777,0;

Duplicates DB00373_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p0.sdf

Formula	C₁₃H₂₄N₄O₃S
MW	316.42
InChIKey	BLJRIMJGRPQVNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	0.9584
PSA	107.98
MR	84.9715
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.46274
PM7_Total_Energy_ev	-3726.665
PM7_Electronic_Energy_ev	-28689.30456
PM7_Dipole_Debye	5.30301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.799
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	328.2
PM7_COSMO_Volue_cubic_ang	389.1
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	7.799
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-4.082
PM7_Electronigativity_ev	4.082
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	2.241421038471886
OPENEYE_Name	(2~{S})-1-(~{tert}-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
SMILES	c1(c(nsn1)OCC(CNC(C)(C)C)O)N2CCOCC2
Canonical_SMILES	O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C
InChI	1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
InChI_3D	1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:7,8,9,3,4,5,6,10,11,12,1,2,13,17,14,15,16,19,18,20,21/E:(1,2,3)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;;;s10s11;s7s8s9;d1;d2;s1s3s4;s10s13;s5s6;s12;s2s11;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s17;s19;/rC:.8675,-1.4975,0;.058,-2.0872,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-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;-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;.8675,1.5129,0;-3.0484,-2.3737,0;-.893,-1.7783,0;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;-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;-2.0446,-3.4883,0;-4.3409,-4.3007,0;-3.5375,-2.4777,0;
Duplicates	DB00373_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p0.sdf