CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195569_s0 (108603)

Formula C₅H₁₁NOS

MW 133.21

InChIKey DFTAZNAEBRBBKP-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 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.4198

PSA 71.88

MR 38.7537

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.74822

PM7_Total_Energy_ev -1420.65508

PM7_Electronic_Energy_ev -6457.83978

PM7_Dipole_Debye 2.63583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 180.32

PM7_COSMO_Volue_cubic_ang 174.05

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.4777549614756014

OPENEYE_Name methyl 4-sulfanylbutanimidate

SMILES C(=N)(CCCS)OC

Canonical_SMILES COC(=N)CCCS

InChI 1/C5H11NOS/c1-7-5(6)3-2-4-8/h6,8H,2-4H2,1H3

InChI_3D 1S/C5H11NOS/c1-7-5(6)3-2-4-8/h6,8H,2-4H2,1H3/b6-5-

AuxInfo 1/0/N:2,4,3,5,1,6,7,8/rA:19nCCCCCNOSHHHHHHHHHHH/rB:;s1;s3;s4;w1;s1s2;s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.25,.433,0;-1.75,-3.8971,0;

Duplicates ChEBI195569_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195569_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195569_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195569_s0.sdf

Formula	C₅H₁₁NOS
MW	133.21
InChIKey	DFTAZNAEBRBBKP-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	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.4198
PSA	71.88
MR	38.7537
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.74822
PM7_Total_Energy_ev	-1420.65508
PM7_Electronic_Energy_ev	-6457.83978
PM7_Dipole_Debye	2.63583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	180.32
PM7_COSMO_Volue_cubic_ang	174.05
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.4777549614756014
OPENEYE_Name	methyl 4-sulfanylbutanimidate
SMILES	C(=N)(CCCS)OC
Canonical_SMILES	COC(=N)CCCS
InChI	1/C5H11NOS/c1-7-5(6)3-2-4-8/h6,8H,2-4H2,1H3
InChI_3D	1S/C5H11NOS/c1-7-5(6)3-2-4-8/h6,8H,2-4H2,1H3/b6-5-
AuxInfo	1/0/N:2,4,3,5,1,6,7,8/rA:19nCCCCCNOSHHHHHHHHHHH/rB:;s1;s3;s4;w1;s1s2;s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.25,.433,0;-1.75,-3.8971,0;
Duplicates	ChEBI195569_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195569_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195569_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195569_s0.sdf