CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01684 (1916)

Formula C₃H₈O₃S

MW 124.15

InChIKey DLQCXFUWHQZWJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.25

logP -0.4542

PSA 85.99

MR 28.0214

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.82608

PM7_Total_Energy_ev -1538.78942

PM7_Electronic_Energy_ev -5907.35579

PM7_Dipole_Debye 1.56688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 148.87

PM7_COSMO_Volue_cubic_ang 141.66

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.4097735786155896

OPENEYE_Name (2~{R})-3-hydroxysulfanylpropane-1,2-diol

SMILES C(C(CSO)O)O

Canonical_SMILES OSC[C@@H](CO)O

InChI 1/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2

InChI_3D 1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:15cCCCOOOSHHHHHHHH/rB:;s1s2;s1;s3;;s2s6;s1;s1;s2;s2;s3;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;1,1,0;3.5,-.866,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;.567,1.25,0;4,-.866,0;

Duplicates DB01684

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01684.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01684.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01684.sdf

Formula	C₃H₈O₃S
MW	124.15
InChIKey	DLQCXFUWHQZWJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.25
logP	-0.4542
PSA	85.99
MR	28.0214
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.82608
PM7_Total_Energy_ev	-1538.78942
PM7_Electronic_Energy_ev	-5907.35579
PM7_Dipole_Debye	1.56688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	148.87
PM7_COSMO_Volue_cubic_ang	141.66
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.4097735786155896
OPENEYE_Name	(2~{R})-3-hydroxysulfanylpropane-1,2-diol
SMILES	C(C(CSO)O)O
Canonical_SMILES	OSC[C@@H](CO)O
InChI	1/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2
InChI_3D	1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:15cCCCOOOSHHHHHHHH/rB:;s1s2;s1;s3;;s2s6;s1;s1;s2;s2;s3;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;1,1,0;3.5,-.866,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;.567,1.25,0;4,-.866,0;
Duplicates	DB01684
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01684.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01684.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01684.sdf