CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38534_t1 (12368)

Formula C₃H₇NOS

MW 105.15

InChIKey ZXSFKTYTKYOPDU-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 1

Unbranched_Chain 2

Chiral_Centers 1

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 1.49

logP 1.4618

PSA 54.73

MR 28.864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.43773

PM7_Total_Energy_ev -1119.128

PM7_Electronic_Energy_ev -4145.45

PM7_Dipole_Debye 3.57575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 139.69

PM7_COSMO_Volue_cubic_ang 131.26

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.0617995988794093

OPENEYE_Name (1~{S})-1-methylsulfanyl-1-nitroso-ethane

SMILES C(C)(N=O)SC

Canonical_SMILES C[C@@H](N=O)SC

InChI 1/C3H7NOS/c1-3(4-5)6-2/h3H,1-2H3

InChI_3D 1S/C3H7NOS/c1-3(4-5)6-2/h3H,1-2H3/t3-/m0/s1

AuxInfo 1/0/N:2,3,1,4,5,6/rA:13cCCCNOSHHHHHHH/rB:s1;;s1;d4;s1s3;s1;s2;s2;s2;s3;s3;s3;/rC:;1,0,0;0,-2,0;0,1,0;-.866,1.5,0;0,-1,0;-.5,0,0;1,.5,0;1.5,0,0;1,-.5,0;.5,-2,0;-.5,-2,0;0,-2.5,0;

Duplicates ChEBI38534_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t1.sdf

Formula	C₃H₇NOS
MW	105.15
InChIKey	ZXSFKTYTKYOPDU-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	1
Unbranched_Chain	2
Chiral_Centers	1
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	1.49
logP	1.4618
PSA	54.73
MR	28.864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.43773
PM7_Total_Energy_ev	-1119.128
PM7_Electronic_Energy_ev	-4145.45
PM7_Dipole_Debye	3.57575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	139.69
PM7_COSMO_Volue_cubic_ang	131.26
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.0617995988794093
OPENEYE_Name	(1~{S})-1-methylsulfanyl-1-nitroso-ethane
SMILES	C(C)(N=O)SC
Canonical_SMILES	C[C@@H](N=O)SC
InChI	1/C3H7NOS/c1-3(4-5)6-2/h3H,1-2H3
InChI_3D	1S/C3H7NOS/c1-3(4-5)6-2/h3H,1-2H3/t3-/m0/s1
AuxInfo	1/0/N:2,3,1,4,5,6/rA:13cCCCNOSHHHHHHH/rB:s1;;s1;d4;s1s3;s1;s2;s2;s2;s3;s3;s3;/rC:;1,0,0;0,-2,0;0,1,0;-.866,1.5,0;0,-1,0;-.5,0,0;1,.5,0;1.5,0,0;1,-.5,0;.5,-2,0;-.5,-2,0;0,-2.5,0;
Duplicates	ChEBI38534_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38534_t1.sdf