CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03544_p0 (3824)

Formula C₃H₈NO₅PS

MW 201.13

InChIKey MNEMQJJMDDZXRO-JYGMYEITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

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 -4.26

logP -0.0755

PSA 155.96

MR 39.5923

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.94491

PM7_Total_Energy_ev -2494.63897

PM7_Electronic_Energy_ev -10848.32415

PM7_Dipole_Debye 2.84288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 196.54

PM7_COSMO_Volue_cubic_ang 202.06

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 3.1061000922509225

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

SMILES C(=O)(C(CSP(=O)(O)O)N)O

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

InChI 1/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,7,5,8,9,6,10,11/E:(7,8)/rA:19cCCCNOOOOOPSHHHHHHHH/rB:;s1s2;s3;d1;;s1;;;d6s8s9;s2s10;s2;s2;s3;s4;s4;s7;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;2.0981,-2.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.8481,-3.6651,0;2.3481,-1.067,0;

Duplicates DB03544_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03544_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03544_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03544_p0.sdf

Formula	C₃H₈NO₅PS
MW	201.13
InChIKey	MNEMQJJMDDZXRO-JYGMYEITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
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	-4.26
logP	-0.0755
PSA	155.96
MR	39.5923
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.94491
PM7_Total_Energy_ev	-2494.63897
PM7_Electronic_Energy_ev	-10848.32415
PM7_Dipole_Debye	2.84288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	196.54
PM7_COSMO_Volue_cubic_ang	202.06
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	3.1061000922509225
OPENEYE_Name	(2~{R})-2-amino-3-phosphonosulfanyl-propanoic acid
SMILES	C(=O)(C(CSP(=O)(O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CSP(=O)(O)O)N
InChI	1/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,7,5,8,9,6,10,11/E:(7,8)/rA:19cCCCNOOOOOPSHHHHHHHH/rB:;s1s2;s3;d1;;s1;;;d6s8s9;s2s10;s2;s2;s3;s4;s4;s7;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;2.0981,-2.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.8481,-3.6651,0;2.3481,-1.067,0;
Duplicates	DB03544_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03544_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03544_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03544_p0.sdf