CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184975_s0_p7 (99662)

Formula C₁₀H₂₁N₂O₂S

MW 233.35

InChIKey MJHYGDHBKSOGSH-GZCBXURUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP -0.2311

PSA 102.27

MR 63.8656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.35346

PM7_Total_Energy_ev -2645.63911

PM7_Electronic_Energy_ev -18132.21841

PM7_Dipole_Debye 18.4359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.929

PM7_LUMO_Energy_ev -4.26

PM7_COSMO_Area_square_ang 258.63

PM7_COSMO_Volue_cubic_ang 299.97

PM7_Electron_Affinity_ev 4.26

PM7_Ionization_Energy_ev 10.929

PM7_Energy_Gap_ev 6.669

PM7_Global_Hardness_ev 3.3345

PM7_Global_Softness_ev 0.299895036737142

PM7_Chemical_Potential_ev -7.5945

PM7_Electronigativity_ev 7.5945

PM7_Back_Donation_Energy_ev -0.833625

PM7_Electrophilicity_ev 8.64843758434548

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]ammonium

SMILES C(=O)(C(CO)[NH3+])NC1C(SC1(C)C)(C)C

Canonical_SMILES OC[C@@H](C(=O)NC1C(C)(C)SC1(C)C)[NH3+]

InChI 1/C10H20N2O2S/c1-9(2)8(10(3,4)15-9)12-7(14)6(11)5-13/h6,8,13H,5,11H2,1-4H3,(H,12,14)/p+1/fC10H21N2O2S/h11-12H/q+1

InChI_3D 1S/C10H20N2O2S/c1-9(2)8(10(3,4)15-9)12-7(14)6(11)5-13/h6,8,13H,5,11H2,1-4H3,(H,12,14)/p+1/t6-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,1,2,3,4,11,12,14,13,15/E:(1,2,3,4)(9,10)/F:m/E:m/rA:36cCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;;s1s9;s10;s1s2;d1;s9;s3s4;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s12;s14;s11;/rC:-.8775,-2.2456,0;;.0051,.9999,0;.9999,-.0051,0;-1.7449,1.0088,0;.0102,1.9999,0;2.7499,-.014,0;.9948,-1.0051,0;.1174,-3.2506,0;-.8826,-3.2455,0;-1.8826,-3.2404,0;-.0089,-1.75,0;-1.741,-1.7411,0;1.1174,-3.2557,0;1.005,.9948,0;-.5,.0026,0;-1.7474,.5088,0;-1.7423,1.5088,0;-2.2449,1.0114,0;-.4898,2.0024,0;.5102,1.9973,0;.0128,2.4999,0;2.7524,.486,0;2.7473,-.514,0;3.2499,-.0166,0;.4948,-1.0025,0;1.4948,-1.0076,0;.9922,-1.5051,0;.1148,-3.7506,0;.1199,-2.7506,0;-.8851,-3.7455,0;-1.8851,-3.7404,0;-1.88,-2.7404,0;.4228,-2.0022,0;1.3652,-3.69,0;-2.3826,-3.2379,0;

Duplicates ChEBI184975_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p7.sdf

Formula	C₁₀H₂₁N₂O₂S
MW	233.35
InChIKey	MJHYGDHBKSOGSH-GZCBXURUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	-0.2311
PSA	102.27
MR	63.8656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.35346
PM7_Total_Energy_ev	-2645.63911
PM7_Electronic_Energy_ev	-18132.21841
PM7_Dipole_Debye	18.4359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.929
PM7_LUMO_Energy_ev	-4.26
PM7_COSMO_Area_square_ang	258.63
PM7_COSMO_Volue_cubic_ang	299.97
PM7_Electron_Affinity_ev	4.26
PM7_Ionization_Energy_ev	10.929
PM7_Energy_Gap_ev	6.669
PM7_Global_Hardness_ev	3.3345
PM7_Global_Softness_ev	0.299895036737142
PM7_Chemical_Potential_ev	-7.5945
PM7_Electronigativity_ev	7.5945
PM7_Back_Donation_Energy_ev	-0.833625
PM7_Electrophilicity_ev	8.64843758434548
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]ammonium
SMILES	C(=O)(C(CO)[NH3+])NC1C(SC1(C)C)(C)C
Canonical_SMILES	OC[C@@H](C(=O)NC1C(C)(C)SC1(C)C)[NH3+]
InChI	1/C10H20N2O2S/c1-9(2)8(10(3,4)15-9)12-7(14)6(11)5-13/h6,8,13H,5,11H2,1-4H3,(H,12,14)/p+1/fC10H21N2O2S/h11-12H/q+1
InChI_3D	1S/C10H20N2O2S/c1-9(2)8(10(3,4)15-9)12-7(14)6(11)5-13/h6,8,13H,5,11H2,1-4H3,(H,12,14)/p+1/t6-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,1,2,3,4,11,12,14,13,15/E:(1,2,3,4)(9,10)/F:m/E:m/rA:36cCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;;s1s9;s10;s1s2;d1;s9;s3s4;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s12;s14;s11;/rC:-.8775,-2.2456,0;;.0051,.9999,0;.9999,-.0051,0;-1.7449,1.0088,0;.0102,1.9999,0;2.7499,-.014,0;.9948,-1.0051,0;.1174,-3.2506,0;-.8826,-3.2455,0;-1.8826,-3.2404,0;-.0089,-1.75,0;-1.741,-1.7411,0;1.1174,-3.2557,0;1.005,.9948,0;-.5,.0026,0;-1.7474,.5088,0;-1.7423,1.5088,0;-2.2449,1.0114,0;-.4898,2.0024,0;.5102,1.9973,0;.0128,2.4999,0;2.7524,.486,0;2.7473,-.514,0;3.2499,-.0166,0;.4948,-1.0025,0;1.4948,-1.0076,0;.9922,-1.5051,0;.1148,-3.7506,0;.1199,-2.7506,0;-.8851,-3.7455,0;-1.8851,-3.7404,0;-1.88,-2.7404,0;.4228,-2.0022,0;1.3652,-3.69,0;-2.3826,-3.2379,0;
Duplicates	ChEBI184975_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p7.sdf