CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101771_p7 (1905)

Formula C₅H₁₄NS₂

MW 152.29

InChIKey NUHAHVGCDPBTJI-RABASTKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 0.2367

PSA 105.24

MR 45.9721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.10077

PM7_Total_Energy_ev -1336.46684

PM7_Electronic_Energy_ev -6877.59038

PM7_Dipole_Debye 10.89111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.526

PM7_LUMO_Energy_ev -4.102

PM7_COSMO_Area_square_ang 195.45

PM7_COSMO_Volue_cubic_ang 200.18

PM7_Electron_Affinity_ev 4.102

PM7_Ionization_Energy_ev 11.526

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -7.814

PM7_Electronigativity_ev 7.814

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 8.22448760775862

OPENEYE_Name [(1~{S})-4-sulfanyl-1-(sulfanylmethyl)butyl]ammonium

SMILES C(CC(CS)[NH3+])CS

Canonical_SMILES SCCC[C@@H](CS)[NH3+]

InChI 1/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/p+1/fC5H14NS2/h6H/q+1

InChI_3D 1S/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:22cCCCCCN+SSHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;s6;/rC:;1,0,0;-1,0,0;3,0,0;2,0,0;2,-1,0;-2,0,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;3,-.5,0;3,.5,0;2,.5,0;1.5,-1,0;2.5,-1,0;-2.25,-.433,0;4.25,-.433,0;2,-1.5,0;

Duplicates CHEMBL101771_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p7.sdf

Formula	C₅H₁₄NS₂
MW	152.29
InChIKey	NUHAHVGCDPBTJI-RABASTKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	0.2367
PSA	105.24
MR	45.9721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.10077
PM7_Total_Energy_ev	-1336.46684
PM7_Electronic_Energy_ev	-6877.59038
PM7_Dipole_Debye	10.89111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.526
PM7_LUMO_Energy_ev	-4.102
PM7_COSMO_Area_square_ang	195.45
PM7_COSMO_Volue_cubic_ang	200.18
PM7_Electron_Affinity_ev	4.102
PM7_Ionization_Energy_ev	11.526
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-7.814
PM7_Electronigativity_ev	7.814
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	8.22448760775862
OPENEYE_Name	[(1~{S})-4-sulfanyl-1-(sulfanylmethyl)butyl]ammonium
SMILES	C(CC(CS)[NH3+])CS
Canonical_SMILES	SCCC[C@@H](CS)[NH3+]
InChI	1/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/p+1/fC5H14NS2/h6H/q+1
InChI_3D	1S/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:22cCCCCCN+SSHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;s6;/rC:;1,0,0;-1,0,0;3,0,0;2,0,0;2,-1,0;-2,0,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;3,-.5,0;3,.5,0;2,.5,0;1.5,-1,0;2.5,-1,0;-2.25,-.433,0;4.25,-.433,0;2,-1.5,0;
Duplicates	CHEMBL101771_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p7.sdf