CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38564_t0 (12385)

Formula C₇H₁₅NOS

MW 161.26

InChIKey WMNXDZQBHMQKLX-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.2257

PSA 57.89

MR 47.5085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.06147

PM7_Total_Energy_ev -1719.85742

PM7_Electronic_Energy_ev -9414.54679

PM7_Dipole_Debye 2.31582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 202.55

PM7_COSMO_Volue_cubic_ang 217.38

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.146

PM7_Electronigativity_ev 4.146

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 1.99736416453637

OPENEYE_Name 3,3-dimethyl-1-methylsulfanyl-butan-2-one oxime

SMILES C(=NO)(CSC)C(C)(C)C

Canonical_SMILES CSC/C(=NO)/C(C)(C)C

InChI 1/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3

InChI_3D 1S/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3/b8-6+

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/rA:25nCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2s3s4;w1;s8;s5s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s9;/rC:;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;1.5,-.866,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;2,-.866,0;

Duplicates ChEBI38564_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t0.sdf

Formula	C₇H₁₅NOS
MW	161.26
InChIKey	WMNXDZQBHMQKLX-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.2257
PSA	57.89
MR	47.5085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.06147
PM7_Total_Energy_ev	-1719.85742
PM7_Electronic_Energy_ev	-9414.54679
PM7_Dipole_Debye	2.31582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	202.55
PM7_COSMO_Volue_cubic_ang	217.38
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.146
PM7_Electronigativity_ev	4.146
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	1.99736416453637
OPENEYE_Name	3,3-dimethyl-1-methylsulfanyl-butan-2-one oxime
SMILES	C(=NO)(CSC)C(C)(C)C
Canonical_SMILES	CSC/C(=NO)/C(C)(C)C
InChI	1/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3
InChI_3D	1S/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3/b8-6+
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/rA:25nCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2s3s4;w1;s8;s5s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s9;/rC:;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;1.5,-.866,0;-1,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;2,-.866,0;
Duplicates	ChEBI38564_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38564_t0.sdf