CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03497_p7 (3779)

Formula C₃H₆NO₆S

MW 184.14

InChIKey LFZGUGJDVUUGLK-HBCACFEANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.98

logP -1.4183

PSA 136.92

MR 33.8927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.43895

PM7_Total_Energy_ev -2586.99667

PM7_Electronic_Energy_ev -11791.29338

PM7_Dipole_Debye 4.97446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.473

PM7_LUMO_Energy_ev 4.377

PM7_COSMO_Area_square_ang 171.93

PM7_COSMO_Volue_cubic_ang 170.38

PM7_Electron_Affinity_ev -4.377

PM7_Ionization_Energy_ev 6.473

PM7_Energy_Gap_ev 10.85

PM7_Global_Hardness_ev 5.425

PM7_Global_Softness_ev 0.18433179723502305

PM7_Chemical_Potential_ev -1.048

PM7_Electronigativity_ev 1.048

PM7_Back_Donation_Energy_ev -1.35625

PM7_Electrophilicity_ev 0.10122617511520737

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

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

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

InChI 1/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/fC3H6NO6S/h4H/q-1

InChI_3D 1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/CRV:11.6/rA:17cCCCN+OOOO-O-OSHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;d6d7s9s10;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,.866,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB03497_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p7.sdf

Formula	C₃H₆NO₆S
MW	184.14
InChIKey	LFZGUGJDVUUGLK-HBCACFEANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.98
logP	-1.4183
PSA	136.92
MR	33.8927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.43895
PM7_Total_Energy_ev	-2586.99667
PM7_Electronic_Energy_ev	-11791.29338
PM7_Dipole_Debye	4.97446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.473
PM7_LUMO_Energy_ev	4.377
PM7_COSMO_Area_square_ang	171.93
PM7_COSMO_Volue_cubic_ang	170.38
PM7_Electron_Affinity_ev	-4.377
PM7_Ionization_Energy_ev	6.473
PM7_Energy_Gap_ev	10.85
PM7_Global_Hardness_ev	5.425
PM7_Global_Softness_ev	0.18433179723502305
PM7_Chemical_Potential_ev	-1.048
PM7_Electronigativity_ev	1.048
PM7_Back_Donation_Energy_ev	-1.35625
PM7_Electrophilicity_ev	0.10122617511520737
OPENEYE_Name	(2~{S})-2-azaniumyl-3-sulfonatooxy-propanoate
SMILES	C(=O)(C(COS(=O)(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](COS(=O)(=O)O)[NH3+]
InChI	1/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/fC3H6NO6S/h4H/q-1
InChI_3D	1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/CRV:11.6/rA:17cCCCN+OOOO-O-OSHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;d6d7s9s10;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,.866,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB03497_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03497_p7.sdf