CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194971_p0 (108161)

Formula C₈H₁₁NO₂S

MW 185.24

InChIKey OKANPAKWXRYBAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.6296

PSA 58.73

MR 47.7637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.42412

PM7_Total_Energy_ev -2083.38997

PM7_Electronic_Energy_ev -11313.17791

PM7_Dipole_Debye 1.68378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 205.82

PM7_COSMO_Volue_cubic_ang 209.69

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.3654922449233835

OPENEYE_Name 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-~{N}-methyl-methanamine

SMILES c1c2c(c(s1)CNC)OCCO2

Canonical_SMILES CNCc1scc2c1OCCO2

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

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

AuxInfo 1/0/N:7,5,6,8,1,2,4,3,9,10,11,12/rA:23nCCCCCCCCNOOSHHHHHHHHHHH/rB:d1;s2;d3;;s5;;s4;s7s8;s2s5;s3s6;s1s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;;0,-1.0058,0;2.6426,-3.9637,0;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;3.0141,-4.2982,0;2.271,-3.6291,0;2.308,-4.3352,0;3.4783,-2.115,0;2.5272,-2.424,0;3.8008,-3.3245,0;

Duplicates ChEBI194971_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p0.sdf

Formula	C₈H₁₁NO₂S
MW	185.24
InChIKey	OKANPAKWXRYBAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.6296
PSA	58.73
MR	47.7637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.42412
PM7_Total_Energy_ev	-2083.38997
PM7_Electronic_Energy_ev	-11313.17791
PM7_Dipole_Debye	1.68378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	205.82
PM7_COSMO_Volue_cubic_ang	209.69
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.3654922449233835
OPENEYE_Name	1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-~{N}-methyl-methanamine
SMILES	c1c2c(c(s1)CNC)OCCO2
Canonical_SMILES	CNCc1scc2c1OCCO2
InChI	1/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3
InChI_3D	1S/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3
AuxInfo	1/0/N:7,5,6,8,1,2,4,3,9,10,11,12/rA:23nCCCCCCCCNOOSHHHHHHHHHHH/rB:d1;s2;d3;;s5;;s4;s7s8;s2s5;s3s6;s1s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;;0,-1.0058,0;2.6426,-3.9637,0;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;3.0141,-4.2982,0;2.271,-3.6291,0;2.308,-4.3352,0;3.4783,-2.115,0;2.5272,-2.424,0;3.8008,-3.3245,0;
Duplicates	ChEBI194971_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194971_p0.sdf