CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50700_s0_t1 (14488)

Formula C₆H₁₃NOS

MW 147.23

InChIKey OZPQBWUBMREZJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 9

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 2.12

logP 2.2861

PSA 54.73

MR 43.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.05156

PM7_Total_Energy_ev -1569.0698

PM7_Electronic_Energy_ev -7460.05804

PM7_Dipole_Debye 2.21481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 198.12

PM7_COSMO_Volue_cubic_ang 197.73

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 2.7022641826009877

OPENEYE_Name 1-methylsulfanyl-5-nitroso-pentane

SMILES C(CCCCSC)N=O

Canonical_SMILES CSCCCCCN=O

InChI 1/C6H13NOS/c1-9-6-4-2-3-5-7-8/h2-6H2,1H3

InChI_3D 1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h2-6H2,1H3

AuxInfo 1/0/N:2,4,3,5,1,6,7,8,9/rA:22nCCCCCCNOSHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1;d7;s2s6;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;4,-2,0;1,0,0;2,0,0;3,0,0;4,0,0;-1,0,0;-1.5,-.866,0;4,-1,0;0,-.5,0;0,.5,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.5,0,0;4,.5,0;

Duplicates ChEBI50700_s0_t1;ChEBI134682_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t1.sdf

Formula	C₆H₁₃NOS
MW	147.23
InChIKey	OZPQBWUBMREZJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	9
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	2.12
logP	2.2861
PSA	54.73
MR	43.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.05156
PM7_Total_Energy_ev	-1569.0698
PM7_Electronic_Energy_ev	-7460.05804
PM7_Dipole_Debye	2.21481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	198.12
PM7_COSMO_Volue_cubic_ang	197.73
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	2.7022641826009877
OPENEYE_Name	1-methylsulfanyl-5-nitroso-pentane
SMILES	C(CCCCSC)N=O
Canonical_SMILES	CSCCCCCN=O
InChI	1/C6H13NOS/c1-9-6-4-2-3-5-7-8/h2-6H2,1H3
InChI_3D	1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h2-6H2,1H3
AuxInfo	1/0/N:2,4,3,5,1,6,7,8,9/rA:22nCCCCCCNOSHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1;d7;s2s6;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;4,-2,0;1,0,0;2,0,0;3,0,0;4,0,0;-1,0,0;-1.5,-.866,0;4,-1,0;0,-.5,0;0,.5,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.5,0,0;4,.5,0;
Duplicates	ChEBI50700_s0_t1;ChEBI134682_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50700_s0_t1.sdf