CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38469_s0_t0 (12338)

Formula C₅H₁₁NOS

MW 133.21

InChIKey WDQAHRJGGIAFLZ-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 3

Unbranched_Chain 2

Chiral_Centers 1

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 2.06

logP 1.588

PSA 57.89

MR 38.1545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.22591

PM7_Total_Energy_ev -1420.05608

PM7_Electronic_Energy_ev -6579.10841

PM7_Dipole_Debye 2.05354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 170.85

PM7_COSMO_Volue_cubic_ang 171.93

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.143533441333025

OPENEYE_Name (3~{S})-3-methylsulfanylbutan-2-one oxime

SMILES C(=NO)(C)C(C)SC

Canonical_SMILES CS[C@H](/C(=NO)/C)C

InChI 1/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3

InChI_3D 1S/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3/b6-4-/t5-/m0/s1

AuxInfo 1/0/N:2,3,4,1,5,6,7,8/rA:19cCCCCCNOSHHHHHHHHHHH/rB:s1;;;s1s3;w1;s6;s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s7;/rC:;-.5,-.866,0;-1,1.7321,0;1.2321,1.866,0;-.5,.866,0;1,0,0;1.5,-.866,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.933,.616,0;2,-.866,0;

Duplicates ChEBI38469_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t0.sdf

Formula	C₅H₁₁NOS
MW	133.21
InChIKey	WDQAHRJGGIAFLZ-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	3
Unbranched_Chain	2
Chiral_Centers	1
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	2.06
logP	1.588
PSA	57.89
MR	38.1545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.22591
PM7_Total_Energy_ev	-1420.05608
PM7_Electronic_Energy_ev	-6579.10841
PM7_Dipole_Debye	2.05354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	170.85
PM7_COSMO_Volue_cubic_ang	171.93
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.143533441333025
OPENEYE_Name	(3~{S})-3-methylsulfanylbutan-2-one oxime
SMILES	C(=NO)(C)C(C)SC
Canonical_SMILES	CS[C@H](/C(=NO)/C)C
InChI	1/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3
InChI_3D	1S/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3/b6-4-/t5-/m0/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8/rA:19cCCCCCNOSHHHHHHHHHHH/rB:s1;;;s1s3;w1;s6;s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s7;/rC:;-.5,-.866,0;-1,1.7321,0;1.2321,1.866,0;-.5,.866,0;1,0,0;1.5,-.866,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.933,.616,0;2,-.866,0;
Duplicates	ChEBI38469_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38469_s0_t0.sdf