CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01646 (1887)

Formula C₇H₁₃NO₃S

MW 191.24

InChIKey XUYPXLNMDZIRQH-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.7197

PSA 91.7

MR 48.1275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.33336

PM7_Total_Energy_ev -2285.1936

PM7_Electronic_Energy_ev -12285.35565

PM7_Dipole_Debye 4.12043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 218.55

PM7_COSMO_Volue_cubic_ang 232.99

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.063474916291421

OPENEYE_Name (2~{S})-2-acetamido-4-methylsulfanyl-butanoic acid

SMILES C(=O)(C)NC(C(=O)O)CCSC

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

InChI 1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(10,11)/F:3,4,5,6,1,7,2,8,9,11,10,12/rA:25cCCCCCCCNOOOSHHHHHHHHHHHHH/rB:;s1;;;s5;s2s5;s1s7;d1;d2;s2;s4s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s11;/rC:;-1.5,1.866,0;-.5,-.866,0;-5.5,.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-2.366,2.366,0;-.634,2.366,0;-4.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-2.5,.366,0;-2.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-.25,1.299,0;-.634,2.866,0;

Duplicates DB01646

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01646.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01646.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01646.sdf

Formula	C₇H₁₃NO₃S
MW	191.24
InChIKey	XUYPXLNMDZIRQH-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.7197
PSA	91.7
MR	48.1275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.33336
PM7_Total_Energy_ev	-2285.1936
PM7_Electronic_Energy_ev	-12285.35565
PM7_Dipole_Debye	4.12043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	218.55
PM7_COSMO_Volue_cubic_ang	232.99
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.063474916291421
OPENEYE_Name	(2~{S})-2-acetamido-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)C
InChI	1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(10,11)/F:3,4,5,6,1,7,2,8,9,11,10,12/rA:25cCCCCCCCNOOOSHHHHHHHHHHHHH/rB:;s1;;;s5;s2s5;s1s7;d1;d2;s2;s4s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s11;/rC:;-1.5,1.866,0;-.5,-.866,0;-5.5,.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-2.366,2.366,0;-.634,2.366,0;-4.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-2.5,.366,0;-2.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-.25,1.299,0;-.634,2.866,0;
Duplicates	DB01646
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01646.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01646.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01646.sdf