CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00373_p7 (362)

Formula C₁₃H₂₅N₄O₃S

MW 317.43

InChIKey BLJRIMJGRPQVNF-VIJVUCNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP -0.4587

PSA 112.56

MR 86.2292

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.9116

PM7_Total_Energy_ev -3734.2968

PM7_Electronic_Energy_ev -29085.86161

PM7_Dipole_Debye 11.63375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 328.32

PM7_COSMO_Volue_cubic_ang 385.89

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 6.966

PM7_Global_Hardness_ev 3.483

PM7_Global_Softness_ev 0.2871088142405972

PM7_Chemical_Potential_ev -7.471

PM7_Electronigativity_ev 7.471

PM7_Back_Donation_Energy_ev -0.87075

PM7_Electrophilicity_ev 8.012609962675855

OPENEYE_Name ~{tert}-butyl-[(2~{S})-2-hydroxy-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propyl]ammonium

SMILES c1(c(nsn1)OCC(C[NH2+]C(C)(C)C)O)N2CCOCC2

Canonical_SMILES O[C@@H](C[NH2+]C(C)(C)C)COc1nsnc1N1CCOCC1

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/p+1/fC13H25N4O3S/h14H/q+1

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/p+1/t10-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:.8675,-1.4975,0;.058,-2.0872,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-5.3515,-5.7936,0;-5.2776,-4.3813,0;-3.9392,-5.8674,0;-3.1223,-3.7859,0;-1.6361,-2.4475,0;-2.3792,-3.1167,0;-4.6084,-5.1244,0;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;-5.0169,-6.1651,0;-5.6861,-5.422,0;-5.723,-6.1282,0;-5.6492,-4.7159,0;-4.9061,-4.0467,0;-5.6122,-4.0097,0;-3.5677,-5.5328,0;-4.3107,-6.202,0;-3.6046,-6.239,0;-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;-3.5307,-4.8267,0;-3.5375,-2.4777,0;-4.1999,-4.0836,0;

Duplicates DB00373_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p7.sdf

Formula	C₁₃H₂₅N₄O₃S
MW	317.43
InChIKey	BLJRIMJGRPQVNF-VIJVUCNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	-0.4587
PSA	112.56
MR	86.2292
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.9116
PM7_Total_Energy_ev	-3734.2968
PM7_Electronic_Energy_ev	-29085.86161
PM7_Dipole_Debye	11.63375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	328.32
PM7_COSMO_Volue_cubic_ang	385.89
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	6.966
PM7_Global_Hardness_ev	3.483
PM7_Global_Softness_ev	0.2871088142405972
PM7_Chemical_Potential_ev	-7.471
PM7_Electronigativity_ev	7.471
PM7_Back_Donation_Energy_ev	-0.87075
PM7_Electrophilicity_ev	8.012609962675855
OPENEYE_Name	~{tert}-butyl-[(2~{S})-2-hydroxy-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propyl]ammonium
SMILES	c1(c(nsn1)OCC(C[NH2+]C(C)(C)C)O)N2CCOCC2
Canonical_SMILES	O[C@@H](C[NH2+]C(C)(C)C)COc1nsnc1N1CCOCC1
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/p+1/fC13H25N4O3S/h14H/q+1
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/p+1/t10-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:.8675,-1.4975,0;.058,-2.0872,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-5.3515,-5.7936,0;-5.2776,-4.3813,0;-3.9392,-5.8674,0;-3.1223,-3.7859,0;-1.6361,-2.4475,0;-2.3792,-3.1167,0;-4.6084,-5.1244,0;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;-5.0169,-6.1651,0;-5.6861,-5.422,0;-5.723,-6.1282,0;-5.6492,-4.7159,0;-4.9061,-4.0467,0;-5.6122,-4.0097,0;-3.5677,-5.5328,0;-4.3107,-6.202,0;-3.6046,-6.239,0;-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;-3.5307,-4.8267,0;-3.5375,-2.4777,0;-4.1999,-4.0836,0;
Duplicates	DB00373_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00373_p7.sdf