CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183082 (97953)

Formula C₄H₅NS

MW 99.15

InChIKey IFVYHJRLWCUVBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 6

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 1.36

logP 1.38668

PSA 49.09

MR 28.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.92595

PM7_Total_Energy_ev -920.60846

PM7_Electronic_Energy_ev -3227.76519

PM7_Dipole_Debye 3.65675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 141.74

PM7_COSMO_Volue_cubic_ang 129.98

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.1496435026580034

OPENEYE_Name allyl thiocyanate

SMILES C(#N)SCC=C

Canonical_SMILES C=CCSC#N

InChI 1/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2

InChI_3D 1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2

AuxInfo 1/0/N:2,3,4,1,5,6/rA:11nCCCCNSHHHHH/rB:;d2;s3;t1;s1s4;s2;s2;s3;s4;s4;/rC:;-3,-1.7321,0;-2,-1.7321,0;-1.5,-.866,0;1,0,0;-1,0,0;-3.25,-2.1651,0;-3.25,-1.299,0;-1.75,-2.1651,0;-1.933,-.616,0;-1.067,-1.116,0;

Duplicates ChEBI183082

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183082.sdf

Formula	C₄H₅NS
MW	99.15
InChIKey	IFVYHJRLWCUVBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	6
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	1.36
logP	1.38668
PSA	49.09
MR	28.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.92595
PM7_Total_Energy_ev	-920.60846
PM7_Electronic_Energy_ev	-3227.76519
PM7_Dipole_Debye	3.65675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	141.74
PM7_COSMO_Volue_cubic_ang	129.98
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.1496435026580034
OPENEYE_Name	allyl thiocyanate
SMILES	C(#N)SCC=C
Canonical_SMILES	C=CCSC#N
InChI	1/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
InChI_3D	1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
AuxInfo	1/0/N:2,3,4,1,5,6/rA:11nCCCCNSHHHHH/rB:;d2;s3;t1;s1s4;s2;s2;s3;s4;s4;/rC:;-3,-1.7321,0;-2,-1.7321,0;-1.5,-.866,0;1,0,0;-1,0,0;-3.25,-2.1651,0;-3.25,-1.299,0;-1.75,-2.1651,0;-1.933,-.616,0;-1.067,-1.116,0;
Duplicates	ChEBI183082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183082.sdf