CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194997_p0 (108199)

Formula C₁₀H₁₁NOS

MW 193.26

InChIKey REBAUXOPYFOJIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.1184

PSA 53.41

MR 54.5957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.71894

PM7_Total_Energy_ev -2033.46466

PM7_Electronic_Energy_ev -11089.43204

PM7_Dipole_Debye 2.21551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 226.85

PM7_COSMO_Volue_cubic_ang 233.22

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 2.7823754808925365

OPENEYE_Name 1-[5-(2-furyl)-2-thienyl]-~{N}-methyl-methanamine

SMILES c1cc(oc1)c2ccc(s2)CNC

Canonical_SMILES CNCc1ccc(s1)c1ccco1

InChI 1/C10H11NOS/c1-11-7-8-4-5-10(13-8)9-3-2-6-12-9/h2-6,11H,7H2,1H3

InChI_3D 1S/C10H11NOS/c1-11-7-8-4-5-10(13-8)9-3-2-6-12-9/h2-6,11H,7H2,1H3

AuxInfo 1/0/N:9,1,2,4,3,5,10,8,6,7,11,12,13/rA:24nCCCCCCCCCCNOSHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;;s8;s9s10;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;/rC:;1.0015,0,0;2.5722,2.211,0;3.5737,2.21,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.8846,1.2579,0;6.5298,1.3101,0;4.8358,.9493,0;5.787,.6406,0;.5008,1.5426,0;3.0715,.6679,0;-.2944,-.4041,0;1.2949,-.4049,0;2.2782,2.6154,0;3.8675,2.6146,0;-.7821,1.1061,0;6.8645,.9386,0;6.1951,1.6815,0;6.9013,1.6448,0;4.6815,.4737,0;4.9901,1.4248,0;5.8911,.1516,0;

Duplicates ChEBI194997_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p0.sdf

Formula	C₁₀H₁₁NOS
MW	193.26
InChIKey	REBAUXOPYFOJIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.1184
PSA	53.41
MR	54.5957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.71894
PM7_Total_Energy_ev	-2033.46466
PM7_Electronic_Energy_ev	-11089.43204
PM7_Dipole_Debye	2.21551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	226.85
PM7_COSMO_Volue_cubic_ang	233.22
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	2.7823754808925365
OPENEYE_Name	1-[5-(2-furyl)-2-thienyl]-~{N}-methyl-methanamine
SMILES	c1cc(oc1)c2ccc(s2)CNC
Canonical_SMILES	CNCc1ccc(s1)c1ccco1
InChI	1/C10H11NOS/c1-11-7-8-4-5-10(13-8)9-3-2-6-12-9/h2-6,11H,7H2,1H3
InChI_3D	1S/C10H11NOS/c1-11-7-8-4-5-10(13-8)9-3-2-6-12-9/h2-6,11H,7H2,1H3
AuxInfo	1/0/N:9,1,2,4,3,5,10,8,6,7,11,12,13/rA:24nCCCCCCCCCCNOSHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;;s8;s9s10;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;/rC:;1.0015,0,0;2.5722,2.211,0;3.5737,2.21,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.8846,1.2579,0;6.5298,1.3101,0;4.8358,.9493,0;5.787,.6406,0;.5008,1.5426,0;3.0715,.6679,0;-.2944,-.4041,0;1.2949,-.4049,0;2.2782,2.6154,0;3.8675,2.6146,0;-.7821,1.1061,0;6.8645,.9386,0;6.1951,1.6815,0;6.9013,1.6448,0;4.6815,.4737,0;4.9901,1.4248,0;5.8911,.1516,0;
Duplicates	ChEBI194997_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194997_p0.sdf