CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02899 (3177)

Formula C₆H₁₁NO₄S

MW 193.22

InChIKey LWQBAQJPCYBWJQ-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 0.8512

PSA 111.93

MR 45.2813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.20826

PM7_Total_Energy_ev -2430.60564

PM7_Electronic_Energy_ev -12481.22572

PM7_Dipole_Debye 2.40581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 209.81

PM7_COSMO_Volue_cubic_ang 221.78

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.161750462160601

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

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

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

InChI 1/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11,12/E:(8,9)(10,11)/F:3,4,5,6,1,2,7,10,8,11,9,12/rA:23cCCCCCCNOOOOSHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;d1;d2;s1;s2;s3s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;-2,-1.7321,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.5,.866,0;-2.5,-2.5981,0;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;-.933,-.616,0;-.75,-2.1651,0;-.25,1.299,0;-3,-2.5981,0;

Duplicates DB02899

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02899.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02899.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02899.sdf

Formula	C₆H₁₁NO₄S
MW	193.22
InChIKey	LWQBAQJPCYBWJQ-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	0.8512
PSA	111.93
MR	45.2813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.20826
PM7_Total_Energy_ev	-2430.60564
PM7_Electronic_Energy_ev	-12481.22572
PM7_Dipole_Debye	2.40581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	209.81
PM7_COSMO_Volue_cubic_ang	221.78
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.161750462160601
OPENEYE_Name	(2~{S})-2-(carboxyamino)-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(C(CCSC)NC(=O)O)O
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)O
InChI	1/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11,12/E:(8,9)(10,11)/F:3,4,5,6,1,2,7,10,8,11,9,12/rA:23cCCCCCCNOOOOSHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;d1;d2;s1;s2;s3s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;-2,-1.7321,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.5,.866,0;-2.5,-2.5981,0;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;-.933,-.616,0;-.75,-2.1651,0;-.25,1.299,0;-3,-2.5981,0;
Duplicates	DB02899
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02899.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02899.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02899.sdf