CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02461_p7 (2731)

Formula C₄H₈NO₅PS

MW 213.14

InChIKey IIALWEPLPCANHU-TYBMWRDSNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.78

logP -1.4501

PSA 157.58

MR 45.657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.79094

PM7_Total_Energy_ev -2616.77895

PM7_Electronic_Energy_ev -12455.52236

PM7_Dipole_Debye 4.96089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.159

PM7_LUMO_Energy_ev 6.642

PM7_COSMO_Area_square_ang 193.61

PM7_COSMO_Volue_cubic_ang 206.3

PM7_Electron_Affinity_ev -6.642

PM7_Ionization_Energy_ev 1.159

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev 2.7415

PM7_Electronigativity_ev -2.7415

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 0.9634434367388797

OPENEYE_Name (2~{R})-2-azaniumyl-3-(phosphonatomethylsulfanyl)propanoate

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

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

InChI 1/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/fC4H8NO5PS/h5H/q-2

InChI_3D 1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:m/E:m/rA:20cCCCCN+OOO-O-O-PSHHHHHHHH/rB:;;s1s2;s4;d1;;s1;;;s3d7s9s10;s2s3;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.4641,-2,0;-.5,.866,0;2.4641,-3.7321,0;3.8301,-3.366,0;2.9641,-2.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB02461_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p7.sdf

Formula	C₄H₈NO₅PS
MW	213.14
InChIKey	IIALWEPLPCANHU-TYBMWRDSNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.78
logP	-1.4501
PSA	157.58
MR	45.657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.79094
PM7_Total_Energy_ev	-2616.77895
PM7_Electronic_Energy_ev	-12455.52236
PM7_Dipole_Debye	4.96089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.159
PM7_LUMO_Energy_ev	6.642
PM7_COSMO_Area_square_ang	193.61
PM7_COSMO_Volue_cubic_ang	206.3
PM7_Electron_Affinity_ev	-6.642
PM7_Ionization_Energy_ev	1.159
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	2.7415
PM7_Electronigativity_ev	-2.7415
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	0.9634434367388797
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(phosphonatomethylsulfanyl)propanoate
SMILES	C(=O)(C(CSCP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CSCP(=O)(O)O)[NH3+]
InChI	1/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/fC4H8NO5PS/h5H/q-2
InChI_3D	1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,8,7,9,10,11,12/E:(6,7)(8,9,10)/F:m/E:m/rA:20cCCCCN+OOO-O-O-PSHHHHHHHH/rB:;;s1s2;s4;d1;;s1;;;s3d7s9s10;s2s3;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.4641,-2,0;-.5,.866,0;2.4641,-3.7321,0;3.8301,-3.366,0;2.9641,-2.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB02461_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p7.sdf