CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184975_s0_p0 (99661)

Formula C₁₀H₂₀N₂O₂S

MW 232.34

InChIKey MJHYGDHBKSOGSH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.186

PSA 100.65

MR 62.6079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.8104

PM7_Total_Energy_ev -2638.85316

PM7_Electronic_Energy_ev -17637.59274

PM7_Dipole_Debye 2.90611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 256.82

PM7_COSMO_Volue_cubic_ang 300.19

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.318132004501836

OPENEYE_Name (2~{S})-2-amino-3-hydroxy-~{N}-(2,2,4,4-tetramethylthietan-3-yl)propanamide

SMILES C(=O)(C(CO)N)NC1C(SC1(C)C)(C)C

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

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)/f/h12H

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)/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:35cCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/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;/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;-.8877,-4.2455,0;-.8826,-3.2455,0;-1.8826,-3.2404,0;-.0089,-1.75,0;-1.741,-1.7411,0;-.8928,-5.2455,0;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;-1.3877,-4.243,0;-.3877,-4.2481,0;-.3826,-3.2481,0;-2.1304,-2.8062,0;-2.1348,-3.6722,0;.4228,-2.0022,0;-1.3271,-5.4933,0;

Duplicates ChEBI184975_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p0.sdf

Formula	C₁₀H₂₀N₂O₂S
MW	232.34
InChIKey	MJHYGDHBKSOGSH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.186
PSA	100.65
MR	62.6079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.8104
PM7_Total_Energy_ev	-2638.85316
PM7_Electronic_Energy_ev	-17637.59274
PM7_Dipole_Debye	2.90611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	256.82
PM7_COSMO_Volue_cubic_ang	300.19
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.318132004501836
OPENEYE_Name	(2~{S})-2-amino-3-hydroxy-~{N}-(2,2,4,4-tetramethylthietan-3-yl)propanamide
SMILES	C(=O)(C(CO)N)NC1C(SC1(C)C)(C)C
Canonical_SMILES	OC[C@@H](C(=O)NC1C(C)(C)SC1(C)C)N
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)/f/h12H
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)/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:35cCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/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;/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;-.8877,-4.2455,0;-.8826,-3.2455,0;-1.8826,-3.2404,0;-.0089,-1.75,0;-1.741,-1.7411,0;-.8928,-5.2455,0;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;-1.3877,-4.243,0;-.3877,-4.2481,0;-.3826,-3.2481,0;-2.1304,-2.8062,0;-2.1348,-3.6722,0;.4228,-2.0022,0;-1.3271,-5.4933,0;
Duplicates	ChEBI184975_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184975_s0_p0.sdf