CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50702_t1 (14492)

Formula C₈H₁₇NOS

MW 175.29

InChIKey CRDGLVLRBJEXCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 11

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 3.11

logP 3.0663

PSA 54.73

MR 52.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.4392

PM7_Total_Energy_ev -1868.95617

PM7_Electronic_Energy_ev -10166.12815

PM7_Dipole_Debye 3.52495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 237.03

PM7_COSMO_Volue_cubic_ang 241.36

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 2.6165375176214276

OPENEYE_Name 1-methylsulfanyl-7-nitroso-heptane

SMILES C(CCCCCCSC)N=O

Canonical_SMILES CSCCCCCCCN=O

InChI 1/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-8H2,1H3

InChI_3D 1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-8H2,1H3

AuxInfo 1/0/N:2,5,4,6,3,7,1,8,9,10,11/rA:28nCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s1;d9;s2s8;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;8,0,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;-1,0,0;-1.5,-.866,0;7,0,0;0,-.5,0;0,.5,0;8,-.5,0;8,.5,0;8.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;

Duplicates ChEBI50702_t1;ChEBI134683_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t1.sdf

Formula	C₈H₁₇NOS
MW	175.29
InChIKey	CRDGLVLRBJEXCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	11
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	3.11
logP	3.0663
PSA	54.73
MR	52.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.4392
PM7_Total_Energy_ev	-1868.95617
PM7_Electronic_Energy_ev	-10166.12815
PM7_Dipole_Debye	3.52495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	237.03
PM7_COSMO_Volue_cubic_ang	241.36
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	2.6165375176214276
OPENEYE_Name	1-methylsulfanyl-7-nitroso-heptane
SMILES	C(CCCCCCSC)N=O
Canonical_SMILES	CSCCCCCCCN=O
InChI	1/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-8H2,1H3
InChI_3D	1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-8H2,1H3
AuxInfo	1/0/N:2,5,4,6,3,7,1,8,9,10,11/rA:28nCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s1;d9;s2s8;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;8,0,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;-1,0,0;-1.5,-.866,0;7,0,0;0,-.5,0;0,.5,0;8,-.5,0;8,.5,0;8.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;
Duplicates	ChEBI50702_t1;ChEBI134683_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50702_t1.sdf