CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50622_s0_p7 (14459)

Formula C₉H₂₁N₂OS₂

MW 237.4

InChIKey KALYVIJGKPJBQV-ZQQNJALJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.3535

PSA 134.83

MR 67.7695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.88791

PM7_Total_Energy_ev -2404.31835

PM7_Electronic_Energy_ev -14681.57143

PM7_Dipole_Debye 21.52553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev -4.805

PM7_COSMO_Area_square_ang 287.54

PM7_COSMO_Volue_cubic_ang 306.06

PM7_Electron_Affinity_ev 4.805

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 6.601

PM7_Global_Hardness_ev 3.3005

PM7_Global_Softness_ev 0.30298439630359036

PM7_Chemical_Potential_ev -8.1055

PM7_Electronigativity_ev 8.1055

PM7_Back_Donation_Energy_ev -0.825125

PM7_Electrophilicity_ev 9.9529056582336

OPENEYE_Name [(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl]sulfanylmethylammonium

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

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

InChI 1/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)/p+1/fC9H21N2OS2/h10H,11H2/q+1

InChI_3D 1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)/p+1/t8-/m1/s1

AuxInfo 1/1/N:4,3,5,2,6,7,8,9,1,11,10,12,13,14/F:m/rA:35cCCCCCCCCCNN+OSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;;s5s6;s1;s8;d1;s9;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s11;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-.5,.866,0;-5,-8.6603,0;1,0,0;-3.366,-3.8301,0;-4,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.366,-3.3301,0;-5.25,-9.0933,0;

Duplicates ChEBI50622_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p7.sdf

Formula	C₉H₂₁N₂OS₂
MW	237.4
InChIKey	KALYVIJGKPJBQV-ZQQNJALJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.3535
PSA	134.83
MR	67.7695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.88791
PM7_Total_Energy_ev	-2404.31835
PM7_Electronic_Energy_ev	-14681.57143
PM7_Dipole_Debye	21.52553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	-4.805
PM7_COSMO_Area_square_ang	287.54
PM7_COSMO_Volue_cubic_ang	306.06
PM7_Electron_Affinity_ev	4.805
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	6.601
PM7_Global_Hardness_ev	3.3005
PM7_Global_Softness_ev	0.30298439630359036
PM7_Chemical_Potential_ev	-8.1055
PM7_Electronigativity_ev	8.1055
PM7_Back_Donation_Energy_ev	-0.825125
PM7_Electrophilicity_ev	9.9529056582336
OPENEYE_Name	[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl]sulfanylmethylammonium
SMILES	C(=O)(CCCCC(CCSC[NH3+])S)N
Canonical_SMILES	[NH3+]CSCC[C@@H](CCCCC(=O)N)S
InChI	1/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)/p+1/fC9H21N2OS2/h10H,11H2/q+1
InChI_3D	1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)/p+1/t8-/m1/s1
AuxInfo	1/1/N:4,3,5,2,6,7,8,9,1,11,10,12,13,14/F:m/rA:35cCCCCCCCCCNN+OSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;;s5s6;s1;s8;d1;s9;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s11;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-.5,.866,0;-5,-8.6603,0;1,0,0;-3.366,-3.8301,0;-4,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.366,-3.3301,0;-5.25,-9.0933,0;
Duplicates	ChEBI50622_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p7.sdf