CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03790_p0 (4076)

Formula C₅H₁₁NO₄S

MW 181.21

InChIKey UCUNFLYVYCGDHP-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.41

logP 0.6141

PSA 105.84

MR 39.5922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.96925

PM7_Total_Energy_ev -2307.22568

PM7_Electronic_Energy_ev -11362.7223

PM7_Dipole_Debye 3.11255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.27

PM7_LUMO_Energy_ev 0.33

PM7_COSMO_Area_square_ang 197.4

PM7_COSMO_Volue_cubic_ang 203.42

PM7_Electron_Affinity_ev -0.33

PM7_Ionization_Energy_ev 10.27

PM7_Energy_Gap_ev 10.6

PM7_Global_Hardness_ev 5.3

PM7_Global_Softness_ev 0.18867924528301888

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.325

PM7_Electrophilicity_ev 2.3302735849056604

OPENEYE_Name (2~{S})-2-amino-4-methylsulfonyl-butanoic acid

SMILES C(=O)(C(CCS(=O)(=O)C)N)O

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

InChI 1/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,10,8,9,11/E:(7,8)(9,10)/F:2,3,4,5,1,6,10,7,8,9,11/E:(9,10)/CRV:11.6/rA:22cCCCCCNOOOOSHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;;s1;s2s4d8d9;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s10;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;2.5981,-1.5,0;-.5,.866,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB03790_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03790_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03790_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03790_p0.sdf

Formula	C₅H₁₁NO₄S
MW	181.21
InChIKey	UCUNFLYVYCGDHP-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.41
logP	0.6141
PSA	105.84
MR	39.5922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.96925
PM7_Total_Energy_ev	-2307.22568
PM7_Electronic_Energy_ev	-11362.7223
PM7_Dipole_Debye	3.11255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.27
PM7_LUMO_Energy_ev	0.33
PM7_COSMO_Area_square_ang	197.4
PM7_COSMO_Volue_cubic_ang	203.42
PM7_Electron_Affinity_ev	-0.33
PM7_Ionization_Energy_ev	10.27
PM7_Energy_Gap_ev	10.6
PM7_Global_Hardness_ev	5.3
PM7_Global_Softness_ev	0.18867924528301888
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.325
PM7_Electrophilicity_ev	2.3302735849056604
OPENEYE_Name	(2~{S})-2-amino-4-methylsulfonyl-butanoic acid
SMILES	C(=O)(C(CCS(=O)(=O)C)N)O
Canonical_SMILES	OC(=O)[C@H](CCS(=O)(=O)C)N
InChI	1/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,10,8,9,11/E:(7,8)(9,10)/F:2,3,4,5,1,6,10,7,8,9,11/E:(9,10)/CRV:11.6/rA:22cCCCCCNOOOOSHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;;s1;s2s4d8d9;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s10;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;2.5981,-1.5,0;-.5,.866,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB03790_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03790_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03790_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03790_p0.sdf