CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38933_p7 (12555)

Formula C₃H₁₀NS

MW 92.18

InChIKey IYGAMTQMILRCCI-HYOQRLIFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP -0.4518

PSA 66.44

MR 28.4291

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.41305

PM7_Total_Energy_ev -859.78991

PM7_Electronic_Energy_ev -3477.8416

PM7_Dipole_Debye 12.64784

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.89

PM7_LUMO_Energy_ev -4.23

PM7_COSMO_Area_square_ang 138.92

PM7_COSMO_Volue_cubic_ang 126.73

PM7_Electron_Affinity_ev 4.23

PM7_Ionization_Energy_ev 11.89

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -8.06

PM7_Electronigativity_ev 8.06

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 8.48088772845953

OPENEYE_Name 3-sulfanylpropylammonium

SMILES C(C[NH3+])CS

Canonical_SMILES SCCC[NH3+]

InChI 1/C3H9NS/c4-2-1-3-5/h5H,1-4H2/p+1/fC3H10NS/h4H/q+1

InChI_3D 1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2/p+1

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:15nCCCN+SHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s4;/rC:;1,0,0;-1,0,0;1,-1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;-2.25,-.433,0;1,-1.5,0;

Duplicates ChEBI38933_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p7.sdf

Formula	C₃H₁₀NS
MW	92.18
InChIKey	IYGAMTQMILRCCI-HYOQRLIFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	-0.4518
PSA	66.44
MR	28.4291
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.41305
PM7_Total_Energy_ev	-859.78991
PM7_Electronic_Energy_ev	-3477.8416
PM7_Dipole_Debye	12.64784
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.89
PM7_LUMO_Energy_ev	-4.23
PM7_COSMO_Area_square_ang	138.92
PM7_COSMO_Volue_cubic_ang	126.73
PM7_Electron_Affinity_ev	4.23
PM7_Ionization_Energy_ev	11.89
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-8.06
PM7_Electronigativity_ev	8.06
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	8.48088772845953
OPENEYE_Name	3-sulfanylpropylammonium
SMILES	C(C[NH3+])CS
Canonical_SMILES	SCCC[NH3+]
InChI	1/C3H9NS/c4-2-1-3-5/h5H,1-4H2/p+1/fC3H10NS/h4H/q+1
InChI_3D	1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:15nCCCN+SHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s5;s4;/rC:;1,0,0;-1,0,0;1,-1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;-2.25,-.433,0;1,-1.5,0;
Duplicates	ChEBI38933_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38933_p7.sdf