CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07939 (7445)

Formula C₆H₁₁NO₃S

MW 177.22

InChIKey JIAFOCJABIEPNM-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.2865

PSA 105.2

MR 43.6585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.9916

PM7_Total_Energy_ev -2135.43236

PM7_Electronic_Energy_ev -10465.9328

PM7_Dipole_Debye 1.43447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 208.8

PM7_COSMO_Volue_cubic_ang 209.49

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.6349383641902975

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

SMILES C(=O)(CCS)NC(C(=O)O)C

Canonical_SMILES C[C@H](C(=O)O)NC(=O)CCS

InChI 1/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(9,10)/F:3,4,5,6,1,2,7,8,10,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:;;s1;s4;s2s3;s1s6;d1;d2;s2;s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.5,-2.5981,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;-1,.866,0;-1.299,3.4821,0;-1.25,-3.0311,0;

Duplicates DB07939

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07939.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07939.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07939.sdf

Formula	C₆H₁₁NO₃S
MW	177.22
InChIKey	JIAFOCJABIEPNM-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.2865
PSA	105.2
MR	43.6585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.9916
PM7_Total_Energy_ev	-2135.43236
PM7_Electronic_Energy_ev	-10465.9328
PM7_Dipole_Debye	1.43447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	208.8
PM7_COSMO_Volue_cubic_ang	209.49
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.6349383641902975
OPENEYE_Name	(2~{R})-2-(3-sulfanylpropanoylamino)propanoic acid
SMILES	C(=O)(CCS)NC(C(=O)O)C
Canonical_SMILES	C[C@H](C(=O)O)NC(=O)CCS
InChI	1/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(9,10)/F:3,4,5,6,1,2,7,8,10,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:;;s1;s4;s2s3;s1s6;d1;d2;s2;s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.5,-2.5981,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;-1,.866,0;-1.299,3.4821,0;-1.25,-3.0311,0;
Duplicates	DB07939
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07939.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07939.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07939.sdf