CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194971_p7 (108162)

Formula C₈H₁₂NO₂S

MW 186.25

InChIKey OKANPAKWXRYBAJ-WMRHEIEJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.2125

PSA 63.31

MR 49.0214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.01392

PM7_Total_Energy_ev -2090.73858

PM7_Electronic_Energy_ev -11713.28345

PM7_Dipole_Debye 10.25631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.768

PM7_LUMO_Energy_ev -4.209

PM7_COSMO_Area_square_ang 206.3

PM7_COSMO_Volue_cubic_ang 211.88

PM7_Electron_Affinity_ev 4.209

PM7_Ionization_Energy_ev 11.768

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -7.9885

PM7_Electronigativity_ev 7.9885

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 8.442404054769149

OPENEYE_Name 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl(methyl)ammonium

SMILES c1c2c(c(s1)C[NH2+]C)OCCO2

Canonical_SMILES C[NH2+]Cc1scc2c1OCCO2

InChI 1/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3/p+1/fC8H12NO2S/h9H/q+1

InChI_3D 1S/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3/p+1

AuxInfo 1/1/N:7,5,6,8,1,2,4,3,9,10,11,12/F:m/rA:24nCCCCCCCCN+OOSHHHHHHHHHHHH/rB:d1;s2;d3;;s5;;s4;s7s8;s2s5;s3s6;s1s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;;0,-1.0058,0;3.6207,-4.1716,0;3.0028,-2.2695,0;3.3117,-3.2205,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.7752,-4.6472,0;2.5272,-2.424,0;3.4783,-2.115,0;3.7873,-3.0661,0;2.8362,-3.375,0;

Duplicates ChEBI194971_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p7.sdf

Formula	C₈H₁₂NO₂S
MW	186.25
InChIKey	OKANPAKWXRYBAJ-WMRHEIEJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.2125
PSA	63.31
MR	49.0214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.01392
PM7_Total_Energy_ev	-2090.73858
PM7_Electronic_Energy_ev	-11713.28345
PM7_Dipole_Debye	10.25631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.768
PM7_LUMO_Energy_ev	-4.209
PM7_COSMO_Area_square_ang	206.3
PM7_COSMO_Volue_cubic_ang	211.88
PM7_Electron_Affinity_ev	4.209
PM7_Ionization_Energy_ev	11.768
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-7.9885
PM7_Electronigativity_ev	7.9885
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	8.442404054769149
OPENEYE_Name	2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl(methyl)ammonium
SMILES	c1c2c(c(s1)C[NH2+]C)OCCO2
Canonical_SMILES	C[NH2+]Cc1scc2c1OCCO2
InChI	1/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3/p+1/fC8H12NO2S/h9H/q+1
InChI_3D	1S/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3/p+1
AuxInfo	1/1/N:7,5,6,8,1,2,4,3,9,10,11,12/F:m/rA:24nCCCCCCCCN+OOSHHHHHHHHHHHH/rB:d1;s2;d3;;s5;;s4;s7s8;s2s5;s3s6;s1s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;;0,-1.0058,0;3.6207,-4.1716,0;3.0028,-2.2695,0;3.3117,-3.2205,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.7752,-4.6472,0;2.5272,-2.424,0;3.4783,-2.115,0;3.7873,-3.0661,0;2.8362,-3.375,0;
Duplicates	ChEBI194971_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p7.sdf