CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50622_s0_p0 (14458)

Formula C₉H₂₀N₂OS₂

MW 236.39

InChIKey KALYVIJGKPJBQV-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.7706

PSA 133.21

MR 66.5118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.53385

PM7_Total_Energy_ev -2397.64614

PM7_Electronic_Energy_ev -14407.50914

PM7_Dipole_Debye 1.25796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 286.29

PM7_COSMO_Volue_cubic_ang 303.28

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.415787017038637

OPENEYE_Name (6~{R})-8-(aminomethylsulfanyl)-6-sulfanyl-octanamide

SMILES C(=O)(CCCCC(CCSCN)S)N

Canonical_SMILES NCSCC[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)/f/h11H2

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)/t8-/m1/s1

AuxInfo 1/1/N:4,3,5,2,6,7,8,9,1,11,10,12,13,14/F:m/rA:34cCCCCCCCCCNNOSSHHHHHHHHHHHHHHHHHHHH/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;/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;-5.5,-8.6603,0;-4.75,-9.0933,0;-3.366,-3.3301,0;

Duplicates ChEBI50622_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p0.sdf

Formula	C₉H₂₀N₂OS₂
MW	236.39
InChIKey	KALYVIJGKPJBQV-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.7706
PSA	133.21
MR	66.5118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.53385
PM7_Total_Energy_ev	-2397.64614
PM7_Electronic_Energy_ev	-14407.50914
PM7_Dipole_Debye	1.25796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	286.29
PM7_COSMO_Volue_cubic_ang	303.28
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.415787017038637
OPENEYE_Name	(6~{R})-8-(aminomethylsulfanyl)-6-sulfanyl-octanamide
SMILES	C(=O)(CCCCC(CCSCN)S)N
Canonical_SMILES	NCSCC[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)/f/h11H2
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)/t8-/m1/s1
AuxInfo	1/1/N:4,3,5,2,6,7,8,9,1,11,10,12,13,14/F:m/rA:34cCCCCCCCCCNNOSSHHHHHHHHHHHHHHHHHHHH/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;/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;-5.5,-8.6603,0;-4.75,-9.0933,0;-3.366,-3.3301,0;
Duplicates	ChEBI50622_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50622_s0_p0.sdf