CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02160_p0 (2422)

Formula C₇H₁₃NO₃S

MW 191.24

InChIKey QARMATOLSBVIJD-KZFATGLANA-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 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP 1.1585

PSA 105.69

MR 48.0332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.22206

PM7_Total_Energy_ev -2284.89391

PM7_Electronic_Energy_ev -11697.87287

PM7_Dipole_Debye 1.63315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 223.43

PM7_COSMO_Volue_cubic_ang 228.19

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 3.2446864347420035

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

SMILES C(=O)(C(CSC(=O)CCC)N)O

Canonical_SMILES CCCC(=O)SC[C@@H](C(=O)O)N

InChI 1/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1

AuxInfo 1/1/N:3,5,4,6,7,2,1,8,10,9,11,12/E:(10,11)/F:3,5,4,6,7,2,1,8,10,11,9,12/rA:25cCCCCCCCNOOOSHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s6;s7;d1;d2;s1;s2s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;/rC:;-2.2321,1.134,0;-4.8301,2.634,0;-3.0981,1.634,0;-3.9641,2.134,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-1.366,1.634,0;-.5,.866,0;-2.2321,.134,0;-4.5801,3.067,0;-5.0801,2.201,0;-5.2631,2.884,0;-2.8481,2.067,0;-3.3481,1.201,0;-4.2141,1.701,0;-3.7141,2.567,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;

Duplicates DB02160_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p0.sdf

Formula	C₇H₁₃NO₃S
MW	191.24
InChIKey	QARMATOLSBVIJD-KZFATGLANA-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	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	1.1585
PSA	105.69
MR	48.0332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.22206
PM7_Total_Energy_ev	-2284.89391
PM7_Electronic_Energy_ev	-11697.87287
PM7_Dipole_Debye	1.63315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	223.43
PM7_COSMO_Volue_cubic_ang	228.19
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	3.2446864347420035
OPENEYE_Name	(2~{R})-2-amino-3-butanoylsulfanyl-propanoic acid
SMILES	C(=O)(C(CSC(=O)CCC)N)O
Canonical_SMILES	CCCC(=O)SC[C@@H](C(=O)O)N
InChI	1/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
AuxInfo	1/1/N:3,5,4,6,7,2,1,8,10,9,11,12/E:(10,11)/F:3,5,4,6,7,2,1,8,10,11,9,12/rA:25cCCCCCCCNOOOSHHHHHHHHHHHHH/rB:;;s2;s3s4;;s1s6;s7;d1;d2;s1;s2s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;/rC:;-2.2321,1.134,0;-4.8301,2.634,0;-3.0981,1.634,0;-3.9641,2.134,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-1.366,1.634,0;-.5,.866,0;-2.2321,.134,0;-4.5801,3.067,0;-5.0801,2.201,0;-5.2631,2.884,0;-2.8481,2.067,0;-3.3481,1.201,0;-4.2141,1.701,0;-3.7141,2.567,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;
Duplicates	DB02160_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02160_p0.sdf