CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50705_s0_t1 (14498)

Formula C₅H₁₁NOS

MW 133.21

InChIKey GSKNKPLXBZIJST-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 4

Unbranched_Chain 8

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 1.62

logP 1.896

PSA 54.73

MR 38.478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.77792

PM7_Total_Energy_ev -1419.11653

PM7_Electronic_Energy_ev -6352.37025

PM7_Dipole_Debye 1.63115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 179.91

PM7_COSMO_Volue_cubic_ang 176.19

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.7211116777154514

OPENEYE_Name 1-methylsulfanyl-4-nitroso-butane

SMILES C(CCCSC)N=O

Canonical_SMILES CSCCCCN=O

InChI 1/C5H11NOS/c1-8-5-3-2-4-6-7/h2-5H2,1H3

InChI_3D 1S/C5H11NOS/c1-8-5-3-2-4-6-7/h2-5H2,1H3

AuxInfo 1/0/N:2,3,4,1,5,6,7,8/rA:19nCCCCCNOSHHHHHHHHHHH/rB:;s1;s3;s4;s1;d6;s2s5;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;3,-2,0;1,0,0;2,0,0;3,0,0;-1,0,0;-1.5,-.866,0;3,-1,0;0,-.5,0;0,.5,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3.5,0,0;3,.5,0;

Duplicates ChEBI50705_s0_t1;ChEBI134680_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t1.sdf

Formula	C₅H₁₁NOS
MW	133.21
InChIKey	GSKNKPLXBZIJST-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	4
Unbranched_Chain	8
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	1.62
logP	1.896
PSA	54.73
MR	38.478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.77792
PM7_Total_Energy_ev	-1419.11653
PM7_Electronic_Energy_ev	-6352.37025
PM7_Dipole_Debye	1.63115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	179.91
PM7_COSMO_Volue_cubic_ang	176.19
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.7211116777154514
OPENEYE_Name	1-methylsulfanyl-4-nitroso-butane
SMILES	C(CCCSC)N=O
Canonical_SMILES	CSCCCCN=O
InChI	1/C5H11NOS/c1-8-5-3-2-4-6-7/h2-5H2,1H3
InChI_3D	1S/C5H11NOS/c1-8-5-3-2-4-6-7/h2-5H2,1H3
AuxInfo	1/0/N:2,3,4,1,5,6,7,8/rA:19nCCCCCNOSHHHHHHHHHHH/rB:;s1;s3;s4;s1;d6;s2s5;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;3,-2,0;1,0,0;2,0,0;3,0,0;-1,0,0;-1.5,-.866,0;3,-1,0;0,-.5,0;0,.5,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3.5,0,0;3,.5,0;
Duplicates	ChEBI50705_s0_t1;ChEBI134680_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t1.sdf