CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50716_t0 (14513)

Formula C₃H₇NOS

MW 105.15

InChIKey AGVHWUQIIQHFCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 6

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 1.33

logP 0.8094

PSA 57.89

MR 28.5405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.79338

PM7_Total_Energy_ev -1119.87523

PM7_Electronic_Energy_ev -4020.2378

PM7_Dipole_Debye 1.98171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 143.35

PM7_COSMO_Volue_cubic_ang 129.72

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.2776879294282053

OPENEYE_Name (1~{E})-2-methylsulfanylacetaldehyde oxime

SMILES C(=NO)CSC

Canonical_SMILES CSC/C=N/O

InChI 1/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3

InChI_3D 1S/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3/b4-2+

AuxInfo 1/0/N:2,1,3,4,5,6/rA:13nCCCNOSHHHHHHH/rB:;s1;w1;s4;s2s3;s1;s2;s2;s2;s3;s3;s5;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,-1.7321,0;.5,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.25,2.1651,0;

Duplicates ChEBI50716_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t0.sdf

Formula	C₃H₇NOS
MW	105.15
InChIKey	AGVHWUQIIQHFCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	6
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	1.33
logP	0.8094
PSA	57.89
MR	28.5405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.79338
PM7_Total_Energy_ev	-1119.87523
PM7_Electronic_Energy_ev	-4020.2378
PM7_Dipole_Debye	1.98171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	143.35
PM7_COSMO_Volue_cubic_ang	129.72
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.2776879294282053
OPENEYE_Name	(1~{E})-2-methylsulfanylacetaldehyde oxime
SMILES	C(=NO)CSC
Canonical_SMILES	CSC/C=N/O
InChI	1/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3
InChI_3D	1S/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3/b4-2+
AuxInfo	1/0/N:2,1,3,4,5,6/rA:13nCCCNOSHHHHHHH/rB:;s1;w1;s4;s2s3;s1;s2;s2;s2;s3;s3;s5;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,-1.7321,0;.5,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.25,2.1651,0;
Duplicates	ChEBI50716_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50716_t0.sdf