CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38469_s0_t1 (12339)

Formula C₅H₁₁NOS

MW 133.21

InChIKey HHHAPYFHSSRYCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 1.7

logP 1.8928

PSA 54.73

MR 38.478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.88509

PM7_Total_Energy_ev -1419.06037

PM7_Electronic_Energy_ev -6549.14253

PM7_Dipole_Debye 1.86642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 171.78

PM7_COSMO_Volue_cubic_ang 174.42

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.82989613541798

OPENEYE_Name (2~{S},3~{S})-2-methylsulfanyl-3-nitroso-butane

SMILES C(C)(C(C)SC)N=O

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

InChI 1/C5H11NOS/c1-4(6-7)5(2)8-3/h4-5H,1-3H3

InChI_3D 1S/C5H11NOS/c1-4(6-7)5(2)8-3/h4-5H,1-3H3/t4-,5-/m0/s1

AuxInfo 1/0/N:2,3,4,1,5,6,7,8/rA:19cCCCCCNOSHHHHHHHHHHH/rB:s1;;;s1s3;s1;d6;s4s5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;/rC:;1,0,0;-2,0,0;-1,-2,0;-1,0,0;0,-1,0;.866,-1.5,0;-1,-1,0;0,.5,0;1,.5,0;1.5,0,0;1,-.5,0;-2,.5,0;-2,-.5,0;-2.5,0,0;-1.5,-2,0;-.5,-2,0;-1,-2.5,0;-1,.5,0;

Duplicates ChEBI38469_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t1.sdf

Formula	C₅H₁₁NOS
MW	133.21
InChIKey	HHHAPYFHSSRYCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	1.7
logP	1.8928
PSA	54.73
MR	38.478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.88509
PM7_Total_Energy_ev	-1419.06037
PM7_Electronic_Energy_ev	-6549.14253
PM7_Dipole_Debye	1.86642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	171.78
PM7_COSMO_Volue_cubic_ang	174.42
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.82989613541798
OPENEYE_Name	(2~{S},3~{S})-2-methylsulfanyl-3-nitroso-butane
SMILES	C(C)(C(C)SC)N=O
Canonical_SMILES	CS[C@H]([C@@H](N=O)C)C
InChI	1/C5H11NOS/c1-4(6-7)5(2)8-3/h4-5H,1-3H3
InChI_3D	1S/C5H11NOS/c1-4(6-7)5(2)8-3/h4-5H,1-3H3/t4-,5-/m0/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8/rA:19cCCCCCNOSHHHHHHHHHHH/rB:s1;;;s1s3;s1;d6;s4s5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;/rC:;1,0,0;-2,0,0;-1,-2,0;-1,0,0;0,-1,0;.866,-1.5,0;-1,-1,0;0,.5,0;1,.5,0;1.5,0,0;1,-.5,0;-2,.5,0;-2,-.5,0;-2.5,0,0;-1.5,-2,0;-.5,-2,0;-1,-2.5,0;-1,.5,0;
Duplicates	ChEBI38469_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t1.sdf