CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02321_p0 (2587)

Formula C₉H₁₇NO₆S

MW 267.3

InChIKey IQFWYNFDWRYSRA-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

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 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5

logP -1.3391

PSA 158.54

MR 59.9036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.59875

PM7_Total_Energy_ev -3470.13258

PM7_Electronic_Energy_ev -21154.56723

PM7_Dipole_Debye 3.11716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 274.8

PM7_COSMO_Volue_cubic_ang 303.13

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.2595

PM7_Electronigativity_ev 4.2595

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.097738495779859

OPENEYE_Name (2~{S})-2-amino-4-[[(2~{S},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydrofuran-2-yl]methylsulfanyl]butanoic acid

SMILES C(=O)(C(CCSCC1C(C(C(O1)O)O)O)N)O

Canonical_SMILES N[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/h13H

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)/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:7,8,6,9,4,2,3,1,5,10,14,15,13,11,16,12,17/rA:34cCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/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;s13;s14;s15;s16;/rC:-4.0539,5.4261,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;-2.6874,5.062,0;-2.1861,4.1967,0;-3.1886,5.9273,0;-3.6898,6.7927,0;-4.9206,5.9249,0;.5008,1.5426,0;-4.0525,4.4261,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.6849,3.3314,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-3.12,4.8114,0;-2.2547,5.3127,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.7559,6.178,0;-4.1898,6.792,0;-3.4404,7.226,0;-4.4851,4.1755,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;

Duplicates DB02321_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p0.sdf

Formula	C₉H₁₇NO₆S
MW	267.3
InChIKey	IQFWYNFDWRYSRA-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
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	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5
logP	-1.3391
PSA	158.54
MR	59.9036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.59875
PM7_Total_Energy_ev	-3470.13258
PM7_Electronic_Energy_ev	-21154.56723
PM7_Dipole_Debye	3.11716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	274.8
PM7_COSMO_Volue_cubic_ang	303.13
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.2595
PM7_Electronigativity_ev	4.2595
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.097738495779859
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{S},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
SMILES	C(=O)(C(CCSCC1C(C(C(O1)O)O)O)N)O
Canonical_SMILES	N[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/h13H
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)/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:7,8,6,9,4,2,3,1,5,10,14,15,13,11,16,12,17/rA:34cCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHH/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;s13;s14;s15;s16;/rC:-4.0539,5.4261,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;-2.6874,5.062,0;-2.1861,4.1967,0;-3.1886,5.9273,0;-3.6898,6.7927,0;-4.9206,5.9249,0;.5008,1.5426,0;-4.0525,4.4261,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.6849,3.3314,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-3.12,4.8114,0;-2.2547,5.3127,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.7559,6.178,0;-4.1898,6.792,0;-3.4404,7.226,0;-4.4851,4.1755,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;
Duplicates	DB02321_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02321_p0.sdf