CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50705_s0_t0 (14497)

Formula C₅H₁₁NOS

MW 133.21

InChIKey DNYWTMVKWUGHCB-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 5

Unbranched_Chain 8

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 1.91

logP 1.5896

PSA 57.89

MR 38.1545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.98226

PM7_Total_Energy_ev -1419.84345

PM7_Electronic_Energy_ev -6235.58849

PM7_Dipole_Debye 0.71086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev 0.085

PM7_COSMO_Area_square_ang 180.83

PM7_COSMO_Volue_cubic_ang 173.09

PM7_Electron_Affinity_ev -0.085

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.0838331411439115

OPENEYE_Name (1~{E})-4-methylsulfanylbutanal oxime

SMILES C(=NO)CCCSC

Canonical_SMILES CSCCC/C=N/O

InChI 1/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3

InChI_3D 1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+

AuxInfo 1/0/N:2,3,4,1,5,6,7,8/rA:19nCCCCCNOSHHHHHHHHHHH/rB:;s1;s3;s4;w1;s6;s2s5;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;0,1.7321,0;-2,-3.4641,0;.5,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,2.1651,0;

Duplicates ChEBI50705_s0_t0;ChEBI134680_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t0.sdf

Formula	C₅H₁₁NOS
MW	133.21
InChIKey	DNYWTMVKWUGHCB-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	5
Unbranched_Chain	8
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	1.91
logP	1.5896
PSA	57.89
MR	38.1545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.98226
PM7_Total_Energy_ev	-1419.84345
PM7_Electronic_Energy_ev	-6235.58849
PM7_Dipole_Debye	0.71086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	0.085
PM7_COSMO_Area_square_ang	180.83
PM7_COSMO_Volue_cubic_ang	173.09
PM7_Electron_Affinity_ev	-0.085
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.0838331411439115
OPENEYE_Name	(1~{E})-4-methylsulfanylbutanal oxime
SMILES	C(=NO)CCCSC
Canonical_SMILES	CSCCC/C=N/O
InChI	1/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3
InChI_3D	1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+
AuxInfo	1/0/N:2,3,4,1,5,6,7,8/rA:19nCCCCCNOSHHHHHHHHHHH/rB:;s1;s3;s4;w1;s6;s2s5;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;0,1.7321,0;-2,-3.4641,0;.5,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,2.1651,0;
Duplicates	ChEBI50705_s0_t0;ChEBI134680_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50705_s0_t0.sdf