CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16130 (12855)

Formula C₄H₇NO₂S

MW 133.16

InChIKey LQFRYKBDZNPJSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 1.02548

PSA 66.31

MR 30.055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.48263

PM7_Total_Energy_ev -1538.88794

PM7_Electronic_Energy_ev -6271.83593

PM7_Dipole_Debye 4.27413

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.232

PM7_LUMO_Energy_ev 0.597

PM7_COSMO_Area_square_ang 159.93

PM7_COSMO_Volue_cubic_ang 152.81

PM7_Electron_Affinity_ev -0.597

PM7_Ionization_Energy_ev 11.232

PM7_Energy_Gap_ev 11.829

PM7_Global_Hardness_ev 5.9145

PM7_Global_Softness_ev 0.169075999661848

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -1.478625

PM7_Electrophilicity_ev 2.3903801039817396

OPENEYE_Name 3-methylsulfonylpropanenitrile

SMILES C(#N)CCS(=O)(=O)C

Canonical_SMILES N#CCCS(=O)(=O)C

InChI 1/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3

InChI_3D 1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3

AuxInfo 1/0/N:2,3,1,4,5,6,7,8/E:(6,7)/CRV:8.6/rA:15nCCCCNOOSHHHHHHH/rB:;s1;s3;t1;;;s2s4d6d7;s2;s2;s2;s3;s3;s4;s4;/rC:;1,-3,0;1,0,0;1,-1,0;-1,0,0;0,-2,0;2,-2,0;1,-2,0;1.5,-3,0;.5,-3,0;1,-3.5,0;1.5,0,0;1,.5,0;1.5,-1,0;.5,-1,0;

Duplicates DB16130

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16130.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16130.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16130.sdf

Formula	C₄H₇NO₂S
MW	133.16
InChIKey	LQFRYKBDZNPJSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	1.02548
PSA	66.31
MR	30.055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.48263
PM7_Total_Energy_ev	-1538.88794
PM7_Electronic_Energy_ev	-6271.83593
PM7_Dipole_Debye	4.27413
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.232
PM7_LUMO_Energy_ev	0.597
PM7_COSMO_Area_square_ang	159.93
PM7_COSMO_Volue_cubic_ang	152.81
PM7_Electron_Affinity_ev	-0.597
PM7_Ionization_Energy_ev	11.232
PM7_Energy_Gap_ev	11.829
PM7_Global_Hardness_ev	5.9145
PM7_Global_Softness_ev	0.169075999661848
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-1.478625
PM7_Electrophilicity_ev	2.3903801039817396
OPENEYE_Name	3-methylsulfonylpropanenitrile
SMILES	C(#N)CCS(=O)(=O)C
Canonical_SMILES	N#CCCS(=O)(=O)C
InChI	1/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
InChI_3D	1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
AuxInfo	1/0/N:2,3,1,4,5,6,7,8/E:(6,7)/CRV:8.6/rA:15nCCCCNOOSHHHHHHH/rB:;s1;s3;t1;;;s2s4d6d7;s2;s2;s2;s3;s3;s4;s4;/rC:;1,-3,0;1,0,0;1,-1,0;-1,0,0;0,-2,0;2,-2,0;1,-2,0;1.5,-3,0;.5,-3,0;1,-3.5,0;1.5,0,0;1,.5,0;1.5,-1,0;.5,-1,0;
Duplicates	DB16130
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16130.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16130.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16130.sdf