CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180129 (96055)

Formula C₆H₁₁NS₂

MW 161.28

InChIKey FUCWJZPPDWREHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.34388

PSA 74.39

MR 45.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.21395

PM7_Total_Energy_ev -1424.93902

PM7_Electronic_Energy_ev -6580.45477

PM7_Dipole_Debye 4.56761

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 210.25

PM7_COSMO_Volue_cubic_ang 207.35

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 2.970385355892649

OPENEYE_Name 4-methylsulfanylbutyl thiocyanate

SMILES C(#N)SCCCCSC

Canonical_SMILES CSCCCCSC#N

InChI 1/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3

InChI_3D 1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3

AuxInfo 1/0/N:2,4,3,6,5,1,7,9,8/rA:20nCCCCCCNSSHHHHHHHHHHH/rB:;;s3;s3;s4;t1;s1s5;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-4,-5.1962,0;-2,-1.7321,0;-2.5,-2.5981,0;-1.5,-.866,0;-3,-3.4641,0;1,0,0;-1,0,0;-3.5,-4.3301,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.933,-.616,0;-1.067,-1.116,0;-3.433,-3.2141,0;-2.567,-3.7141,0;

Duplicates ChEBI180129

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180129.sdf

Formula	C₆H₁₁NS₂
MW	161.28
InChIKey	FUCWJZPPDWREHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.34388
PSA	74.39
MR	45.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.21395
PM7_Total_Energy_ev	-1424.93902
PM7_Electronic_Energy_ev	-6580.45477
PM7_Dipole_Debye	4.56761
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	210.25
PM7_COSMO_Volue_cubic_ang	207.35
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	2.970385355892649
OPENEYE_Name	4-methylsulfanylbutyl thiocyanate
SMILES	C(#N)SCCCCSC
Canonical_SMILES	CSCCCCSC#N
InChI	1/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3
InChI_3D	1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3
AuxInfo	1/0/N:2,4,3,6,5,1,7,9,8/rA:20nCCCCCCNSSHHHHHHHHHHH/rB:;;s3;s3;s4;t1;s1s5;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-4,-5.1962,0;-2,-1.7321,0;-2.5,-2.5981,0;-1.5,-.866,0;-3,-3.4641,0;1,0,0;-1,0,0;-3.5,-4.3301,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.933,-.616,0;-1.067,-1.116,0;-3.433,-3.2141,0;-2.567,-3.7141,0;
Duplicates	ChEBI180129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180129.sdf