CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03864 (4158)

Formula C₃H₈O₂S

MW 108.16

InChIKey PJUIMOJAAPLTRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP -0.7306

PSA 79.26

MR 26.7876

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.64269

PM7_Total_Energy_ev -1243.77149

PM7_Electronic_Energy_ev -4692.99828

PM7_Dipole_Debye 3.12058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 139.26

PM7_COSMO_Volue_cubic_ang 131.99

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.573329329998837

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

SMILES C(C(CS)O)O

Canonical_SMILES OC[C@H](CS)O

InChI 1/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

InChI_3D 1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:14cCCCOOSHHHHHHHH/rB:;s1s2;s1;s3;s2;s1;s1;s2;s2;s3;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;1,1,0;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;3.25,.433,0;

Duplicates DB03864

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03864.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03864.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03864.sdf

Formula	C₃H₈O₂S
MW	108.16
InChIKey	PJUIMOJAAPLTRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	-0.7306
PSA	79.26
MR	26.7876
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.64269
PM7_Total_Energy_ev	-1243.77149
PM7_Electronic_Energy_ev	-4692.99828
PM7_Dipole_Debye	3.12058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	139.26
PM7_COSMO_Volue_cubic_ang	131.99
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.573329329998837
OPENEYE_Name	(2~{R})-3-sulfanylpropane-1,2-diol
SMILES	C(C(CS)O)O
Canonical_SMILES	OC[C@H](CS)O
InChI	1/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
InChI_3D	1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:14cCCCOOSHHHHHHHH/rB:;s1s2;s1;s3;s2;s1;s1;s2;s2;s3;s4;s5;s6;/rC:;2,0,0;1,0,0;-1,0,0;1,1,0;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;3.25,.433,0;
Duplicates	DB03864
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03864.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03864.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03864.sdf