CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38564_t1 (12386)

Formula C₇H₁₅NOS

MW 161.26

InChIKey HACRTUWEQWDHCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

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 2.48

logP 2.5305

PSA 54.73

MR 47.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.06522

PM7_Total_Energy_ev -1718.73577

PM7_Electronic_Energy_ev -9423.21503

PM7_Dipole_Debye 3.48458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 200.91

PM7_COSMO_Volue_cubic_ang 220.64

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.6139758986409247

OPENEYE_Name (2~{R})-3,3-dimethyl-1-methylsulfanyl-2-nitroso-butane

SMILES C(CSC)(C(C)(C)C)N=O

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

InChI 1/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h6H,5H2,1-4H3

InChI_3D 1S/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h6H,5H2,1-4H3/t6-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/rA:25cCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2s3s4;s1;d8;s5s6;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-1,-1,0;-1,1,0;-2,0,0;1,2,0;1,0,0;-1,0,0;0,-1,0;.866,-1.5,0;1,1,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1,-1.5,0;-1.5,1,0;-.5,1,0;-1,1.5,0;-2,.5,0;-2,-.5,0;-2.5,0,0;.5,2,0;1.5,2,0;1,2.5,0;1,-.5,0;1.5,0,0;

Duplicates ChEBI38564_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t1.sdf

Formula	C₇H₁₅NOS
MW	161.26
InChIKey	HACRTUWEQWDHCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
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	2.48
logP	2.5305
PSA	54.73
MR	47.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.06522
PM7_Total_Energy_ev	-1718.73577
PM7_Electronic_Energy_ev	-9423.21503
PM7_Dipole_Debye	3.48458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	200.91
PM7_COSMO_Volue_cubic_ang	220.64
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.6139758986409247
OPENEYE_Name	(2~{R})-3,3-dimethyl-1-methylsulfanyl-2-nitroso-butane
SMILES	C(CSC)(C(C)(C)C)N=O
Canonical_SMILES	CSC[C@@H](C(C)(C)C)N=O
InChI	1/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h6H,5H2,1-4H3
InChI_3D	1S/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h6H,5H2,1-4H3/t6-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/rA:25cCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2s3s4;s1;d8;s5s6;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-1,-1,0;-1,1,0;-2,0,0;1,2,0;1,0,0;-1,0,0;0,-1,0;.866,-1.5,0;1,1,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1,-1.5,0;-1.5,1,0;-.5,1,0;-1,1.5,0;-2,.5,0;-2,-.5,0;-2.5,0,0;.5,2,0;1.5,2,0;1,2.5,0;1,-.5,0;1.5,0,0;
Duplicates	ChEBI38564_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t1.sdf