CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04370_p0 (4682)

Formula C₃H₇NO₅S₂

MW 201.21

InChIKey NOKPBJYHPHHWAN-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.04

logP 0.7154

PSA 151.37

MR 39.141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.459

PM7_Total_Energy_ev -2479.17533

PM7_Electronic_Energy_ev -11222.20607

PM7_Dipole_Debye 2.3341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev -1.765

PM7_COSMO_Area_square_ang 191.41

PM7_COSMO_Volue_cubic_ang 196.88

PM7_Electron_Affinity_ev 1.765

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.8825

PM7_Electronigativity_ev 5.8825

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 4.202040831815422

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

SMILES C(=O)(C(CSS(=O)(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](CSS(=O)(=O)O)N

InChI 1/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H

InChI_3D 1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10,11/E:(8,9)/CRV:11.6/rA:18cCCCNOOOOOSSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;d6d7s9s10;s2;s2;s3;s4;s4;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,.866,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;3.3971,-2.616,0;

Duplicates DB04370_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p0.sdf

Formula	C₃H₇NO₅S₂
MW	201.21
InChIKey	NOKPBJYHPHHWAN-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.04
logP	0.7154
PSA	151.37
MR	39.141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.459
PM7_Total_Energy_ev	-2479.17533
PM7_Electronic_Energy_ev	-11222.20607
PM7_Dipole_Debye	2.3341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	-1.765
PM7_COSMO_Area_square_ang	191.41
PM7_COSMO_Volue_cubic_ang	196.88
PM7_Electron_Affinity_ev	1.765
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.8825
PM7_Electronigativity_ev	5.8825
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	4.202040831815422
OPENEYE_Name	(2~{R})-2-amino-3-sulfosulfanyl-propanoic acid
SMILES	C(=O)(C(CSS(=O)(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CSS(=O)(=O)O)N
InChI	1/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H
InChI_3D	1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10,11/E:(8,9)/CRV:11.6/rA:18cCCCNOOOOOSSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;d6d7s9s10;s2;s2;s3;s4;s4;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,.866,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;3.3971,-2.616,0;
Duplicates	DB04370_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p0.sdf