CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50716_t1 (14514)

Formula C₃H₇NOS

MW 105.15

InChIKey HSJXQOXHEQKTEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.1158

PSA 54.73

MR 28.864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.2569

PM7_Total_Energy_ev -1119.13861

PM7_Electronic_Energy_ev -4037.3175

PM7_Dipole_Debye 2.02879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 142.64

PM7_COSMO_Volue_cubic_ang 131.14

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 2.909550428913839

OPENEYE_Name 1-methylsulfanyl-2-nitroso-ethane

SMILES C(CSC)N=O

Canonical_SMILES CSCCN=O

InChI 1/C3H7NOS/c1-6-3-2-4-5/h2-3H2,1H3

InChI_3D 1S/C3H7NOS/c1-6-3-2-4-5/h2-3H2,1H3

AuxInfo 1/0/N:2,1,3,4,5,6/rA:13nCCCNOSHHHHHHH/rB:;s1;s1;d4;s2s3;s1;s1;s2;s2;s2;s3;s3;/rC:;1,-2,0;1,0,0;-1,0,0;-1.5,-.866,0;1,-1,0;0,-.5,0;0,.5,0;1.5,-2,0;.5,-2,0;1,-2.5,0;1.5,0,0;1,.5,0;

Duplicates ChEBI50716_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t1.sdf

Formula	C₃H₇NOS
MW	105.15
InChIKey	HSJXQOXHEQKTEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.1158
PSA	54.73
MR	28.864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.2569
PM7_Total_Energy_ev	-1119.13861
PM7_Electronic_Energy_ev	-4037.3175
PM7_Dipole_Debye	2.02879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	142.64
PM7_COSMO_Volue_cubic_ang	131.14
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	2.909550428913839
OPENEYE_Name	1-methylsulfanyl-2-nitroso-ethane
SMILES	C(CSC)N=O
Canonical_SMILES	CSCCN=O
InChI	1/C3H7NOS/c1-6-3-2-4-5/h2-3H2,1H3
InChI_3D	1S/C3H7NOS/c1-6-3-2-4-5/h2-3H2,1H3
AuxInfo	1/0/N:2,1,3,4,5,6/rA:13nCCCNOSHHHHHHH/rB:;s1;s1;d4;s2s3;s1;s1;s2;s2;s2;s3;s3;/rC:;1,-2,0;1,0,0;-1,0,0;-1.5,-.866,0;1,-1,0;0,-.5,0;0,.5,0;1.5,-2,0;.5,-2,0;1,-2.5,0;1.5,0,0;1,.5,0;
Duplicates	ChEBI50716_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t1.sdf