CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02461_p0 (2730)

Formula C₄H₁₀NO₅PS

MW 215.16

InChIKey IIALWEPLPCANHU-JKKKRHIMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.16

logP -0.033

PSA 155.96

MR 44.3993

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.26491

PM7_Total_Energy_ev -2644.08903

PM7_Electronic_Energy_ev -12164.843

PM7_Dipole_Debye 3.83036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 216.74

PM7_COSMO_Volue_cubic_ang 223.44

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.572634803046531

OPENEYE_Name (2~{R})-2-amino-3-(phosphonomethylsulfanyl)propanoic acid

SMILES C(=O)(C(CSCP(=O)(O)O)N)O

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

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)/f/h6,8-9H

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)/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:2,3,4,1,5,8,6,9,10,7,11,12/E:(8,9)/rA:22cCCCCNOOOOOPSHHHHHHHHHH/rB:;;s1s2;s4;d1;;s1;;;s3d7s9s10;s2s3;s2;s2;s3;s3;s4;s5;s5;s8;s9;s10;/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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.7141,-4.1651,0;4.2631,-3.116,0;

Duplicates DB02461_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p0.sdf

Formula	C₄H₁₀NO₅PS
MW	215.16
InChIKey	IIALWEPLPCANHU-JKKKRHIMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.16
logP	-0.033
PSA	155.96
MR	44.3993
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.26491
PM7_Total_Energy_ev	-2644.08903
PM7_Electronic_Energy_ev	-12164.843
PM7_Dipole_Debye	3.83036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	216.74
PM7_COSMO_Volue_cubic_ang	223.44
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.572634803046531
OPENEYE_Name	(2~{R})-2-amino-3-(phosphonomethylsulfanyl)propanoic acid
SMILES	C(=O)(C(CSCP(=O)(O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CSCP(=O)(O)O)N
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)/f/h6,8-9H
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)/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:2,3,4,1,5,8,6,9,10,7,11,12/E:(8,9)/rA:22cCCCCNOOOOOPSHHHHHHHHHH/rB:;;s1s2;s4;d1;;s1;;;s3d7s9s10;s2s3;s2;s2;s3;s3;s4;s5;s5;s8;s9;s10;/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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.7141,-4.1651,0;4.2631,-3.116,0;
Duplicates	DB02461_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02461_p0.sdf