CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21362_p7 (7320)

Formula C₅H₁₃N₂OS

MW 149.23

InChIKey GSYTVXOARWSQSV-SNKAZMAONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -0.4644

PSA 96.03

MR 40.6125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.29728

PM7_Total_Energy_ev -1627.99388

PM7_Electronic_Energy_ev -8182.18737

PM7_Dipole_Debye 9.13505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.612

PM7_LUMO_Energy_ev -4.27

PM7_COSMO_Area_square_ang 188.04

PM7_COSMO_Volue_cubic_ang 190.64

PM7_Electron_Affinity_ev 4.27

PM7_Ionization_Energy_ev 11.612

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -7.941

PM7_Electronigativity_ev 7.941

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 8.588869654045219

OPENEYE_Name [(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]ammonium

SMILES C(=O)(C(CCSC)[NH3+])N

Canonical_SMILES CSCC[C@H]([NH3+])C(=O)N

InChI 1/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/p+1/fC5H13N2OS/h6H,7H2/q+1

InChI_3D 1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:22cCCCCCNN+OSHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s5;d1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;2.0981,-2.366,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI21362_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p7.sdf

Formula	C₅H₁₃N₂OS
MW	149.23
InChIKey	GSYTVXOARWSQSV-SNKAZMAONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-0.4644
PSA	96.03
MR	40.6125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.29728
PM7_Total_Energy_ev	-1627.99388
PM7_Electronic_Energy_ev	-8182.18737
PM7_Dipole_Debye	9.13505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.612
PM7_LUMO_Energy_ev	-4.27
PM7_COSMO_Area_square_ang	188.04
PM7_COSMO_Volue_cubic_ang	190.64
PM7_Electron_Affinity_ev	4.27
PM7_Ionization_Energy_ev	11.612
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-7.941
PM7_Electronigativity_ev	7.941
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	8.588869654045219
OPENEYE_Name	[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]ammonium
SMILES	C(=O)(C(CCSC)[NH3+])N
Canonical_SMILES	CSCC[C@H]([NH3+])C(=O)N
InChI	1/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/p+1/fC5H13N2OS/h6H,7H2/q+1
InChI_3D	1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:22cCCCCCNN+OSHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s5;d1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;2.0981,-2.366,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI21362_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p7.sdf