CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12160 (9899)

Formula C₇H₁₃NO₃S₂

MW 223.3

InChIKey VUAFHZCUKUDDBC-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.5849

PSA 144

MR 56.4325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.15696

PM7_Total_Energy_ev -2462.02286

PM7_Electronic_Energy_ev -13989.9211

PM7_Dipole_Debye 2.78297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 233.3

PM7_COSMO_Volue_cubic_ang 265.26

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.9152703491872365

OPENEYE_Name (2~{R})-2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propanoic acid

SMILES C(=O)(C(C)(C)S)NC(C(=O)O)CS

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)C(S)(C)C

InChI 1/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/f/h8-9H

InChI_3D 1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,2,1,7,8,10,11,9,12,13/E:(1,2)(9,10)/F:3,4,5,6,2,1,7,8,11,10,9,12,13/E:(1,2)/rA:26cCCCCCCCNOOOSSHHHHHHHHHHHHH/rB:;;;;s2s5;s1s3s4;s1s6;d1;d2;s2;s5;s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s8;s11;s12;s13;/rC:;-.866,2.2321,0;.366,-1.366,0;-1.366,-.366,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;-.75,-2.1651,0;

Duplicates DB12160

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12160.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12160.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12160.sdf

Formula	C₇H₁₃NO₃S₂
MW	223.3
InChIKey	VUAFHZCUKUDDBC-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.5849
PSA	144
MR	56.4325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.15696
PM7_Total_Energy_ev	-2462.02286
PM7_Electronic_Energy_ev	-13989.9211
PM7_Dipole_Debye	2.78297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	233.3
PM7_COSMO_Volue_cubic_ang	265.26
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.9152703491872365
OPENEYE_Name	(2~{R})-2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propanoic acid
SMILES	C(=O)(C(C)(C)S)NC(C(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)C(S)(C)C
InChI	1/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/f/h8-9H
InChI_3D	1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,2,1,7,8,10,11,9,12,13/E:(1,2)(9,10)/F:3,4,5,6,2,1,7,8,11,10,9,12,13/E:(1,2)/rA:26cCCCCCCCNOOOSSHHHHHHHHHHHHH/rB:;;;;s2s5;s1s3s4;s1s6;d1;d2;s2;s5;s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s8;s11;s12;s13;/rC:;-.866,2.2321,0;.366,-1.366,0;-1.366,-.366,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;-.75,-2.1651,0;
Duplicates	DB12160
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12160.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12160.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12160.sdf