CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02321_p7 (2588)

Formula C₉H₁₇NO₆S

MW 267.3

InChIKey IQFWYNFDWRYSRA-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.29

logP -2.7562

PSA 160.16

MR 61.1613

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.73124

PM7_Total_Energy_ev -3469.09718

PM7_Electronic_Energy_ev -21043.26685

PM7_Dipole_Debye 9.37755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 273.61

PM7_COSMO_Volue_cubic_ang 298.52

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.291019471488178

OPENEYE_Name (2~{S})-2-azaniumyl-4-[[(2~{S},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydrofuran-2-yl]methylsulfanyl]butanoate

SMILES C(=O)(C(CCSCC1C(C(C(O1)O)O)O)[NH3+])[O-]

Canonical_SMILES [NH3+][C@H](C(=O)O)CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/f/h10H

InChI_3D 1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/p+1/t4-,5+,6+,7+,9+/m0/s1

AuxInfo 1/1/N:7,8,6,9,4,2,3,1,5,10,14,15,11,13,16,12,17/E:(13,14)/F:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOSHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s1s7;s9;d1;s4s5;s1;s2;s3;s5;s6s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s10;/rC:-3.678,4.7771,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.8077,1.8171,0;-2.3114,4.4131,0;-1.8102,3.5477,0;-3.1767,3.9118,0;-4.0421,3.4106,0;-3.1792,5.6439,0;.5008,1.5426,0;-4.678,4.7757,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.309,2.6824,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.8788,4.6637,0;-2.562,4.8457,0;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.9261,3.4792,0;-3.7914,2.9779,0;-4.2927,3.8432,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;-4.4747,3.16,0;

Duplicates DB02321_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p7.sdf

Formula	C₉H₁₇NO₆S
MW	267.3
InChIKey	IQFWYNFDWRYSRA-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.29
logP	-2.7562
PSA	160.16
MR	61.1613
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.73124
PM7_Total_Energy_ev	-3469.09718
PM7_Electronic_Energy_ev	-21043.26685
PM7_Dipole_Debye	9.37755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	273.61
PM7_COSMO_Volue_cubic_ang	298.52
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.291019471488178
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[[(2~{S},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydrofuran-2-yl]methylsulfanyl]butanoate
SMILES	C(=O)(C(CCSCC1C(C(C(O1)O)O)O)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/f/h10H
InChI_3D	1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/p+1/t4-,5+,6+,7+,9+/m0/s1
AuxInfo	1/1/N:7,8,6,9,4,2,3,1,5,10,14,15,11,13,16,12,17/E:(13,14)/F:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOSHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s1s7;s9;d1;s4s5;s1;s2;s3;s5;s6s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s10;/rC:-3.678,4.7771,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.8077,1.8171,0;-2.3114,4.4131,0;-1.8102,3.5477,0;-3.1767,3.9118,0;-4.0421,3.4106,0;-3.1792,5.6439,0;.5008,1.5426,0;-4.678,4.7757,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.309,2.6824,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.8788,4.6637,0;-2.562,4.8457,0;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.9261,3.4792,0;-3.7914,2.9779,0;-4.2927,3.8432,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;-4.4747,3.16,0;
Duplicates	DB02321_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p7.sdf