CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02735_p7 (3009)

Formula C₃H₆NO₇S

MW 200.14

InChIKey MNJOBAOHZQQXIK-HZPYWSCINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.19

logP -2.0999

PSA 157.15

MR 35.0545

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.02462

PM7_Total_Energy_ev -2881.19918

PM7_Electronic_Energy_ev -13664.03344

PM7_Dipole_Debye 12.41533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.525

PM7_LUMO_Energy_ev 3.274

PM7_COSMO_Area_square_ang 182.71

PM7_COSMO_Volue_cubic_ang 182.79

PM7_Electron_Affinity_ev -3.274

PM7_Ionization_Energy_ev 6.525

PM7_Energy_Gap_ev 9.799

PM7_Global_Hardness_ev 4.8995

PM7_Global_Softness_ev 0.20410245943463617

PM7_Chemical_Potential_ev -1.6255

PM7_Electronigativity_ev 1.6255

PM7_Back_Donation_Energy_ev -1.224875

PM7_Electrophilicity_ev 0.26964488723339114

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-hydroxy-3-sulfonatooxy-propanoate

SMILES C(=O)(C(C(O)OS(=O)(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H]([C@H](OS(=O)(=O)O)O)[NH3+]

InChI 1/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/p-1/fC3H6NO7S/h4H/q-1

InChI_3D 1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/p+1/t1-,3+/m1/s1

AuxInfo 1/1/N:2,1,3,4,5,8,9,6,7,10,11,12/E:(5,6)(8,9,10)/F:m/E:m/CRV:12.6/rA:18cCCCN+OOOO-OO-OSHHHHHH/rB:s1;s2;s2;d1;;;s1;s3;;s3;d6d7s10s11;s2;s3;s4;s4;s9;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;1,0,0;-3.2321,-1.5981,0;-2.2321,.134,0;-.5,.866,0;-1.5,-2.5981,0;-3.5981,-.2321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-.933,-.616,0;-.567,-1.9821,0;.116,-1.799,0;.616,-.933,0;-2,-2.5981,0;.799,-1.616,0;

Duplicates DB02735_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p7.sdf

Formula	C₃H₆NO₇S
MW	200.14
InChIKey	MNJOBAOHZQQXIK-HZPYWSCINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.19
logP	-2.0999
PSA	157.15
MR	35.0545
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.02462
PM7_Total_Energy_ev	-2881.19918
PM7_Electronic_Energy_ev	-13664.03344
PM7_Dipole_Debye	12.41533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.525
PM7_LUMO_Energy_ev	3.274
PM7_COSMO_Area_square_ang	182.71
PM7_COSMO_Volue_cubic_ang	182.79
PM7_Electron_Affinity_ev	-3.274
PM7_Ionization_Energy_ev	6.525
PM7_Energy_Gap_ev	9.799
PM7_Global_Hardness_ev	4.8995
PM7_Global_Softness_ev	0.20410245943463617
PM7_Chemical_Potential_ev	-1.6255
PM7_Electronigativity_ev	1.6255
PM7_Back_Donation_Energy_ev	-1.224875
PM7_Electrophilicity_ev	0.26964488723339114
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-hydroxy-3-sulfonatooxy-propanoate
SMILES	C(=O)(C(C(O)OS(=O)(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]([C@H](OS(=O)(=O)O)O)[NH3+]
InChI	1/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/p-1/fC3H6NO7S/h4H/q-1
InChI_3D	1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/p+1/t1-,3+/m1/s1
AuxInfo	1/1/N:2,1,3,4,5,8,9,6,7,10,11,12/E:(5,6)(8,9,10)/F:m/E:m/CRV:12.6/rA:18cCCCN+OOOO-OO-OSHHHHHH/rB:s1;s2;s2;d1;;;s1;s3;;s3;d6d7s10s11;s2;s3;s4;s4;s9;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;1,0,0;-3.2321,-1.5981,0;-2.2321,.134,0;-.5,.866,0;-1.5,-2.5981,0;-3.5981,-.2321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-.933,-.616,0;-.567,-1.9821,0;.116,-1.799,0;.616,-.933,0;-2,-2.5981,0;.799,-1.616,0;
Duplicates	DB02735_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02735_p7.sdf