CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194991_m2_p0 (108191)

Formula C₁₀H₁₁NS

MW 177.26

InChIKey FKHVKIIMXLUFHI-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 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.0116

PSA 40.27

MR 54.3997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.07318

PM7_Total_Energy_ev -1739.16084

PM7_Electronic_Energy_ev -9616.18088

PM7_Dipole_Debye 1.24163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 212.63

PM7_COSMO_Volue_cubic_ang 218.79

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.587936199898529

OPENEYE_Name 1-(benzothiophen-2-yl)-~{N}-methyl-methanamine

SMILES c1ccc2c(c1)cc(s2)CNC

Canonical_SMILES CNCc1cc2c(s1)cccc2

InChI 1/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3

InChI_3D 1S/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3

AuxInfo 1/0/N:9,1,2,3,4,5,10,6,8,7,11,12/rA:23nCCCCCCCCCCNSHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;s8;s9s10;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7858,-.3636,0;4.2858,.5024,0;5.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;4.2858,1.0024,0;4.2858,.0024,0;5.5358,.9354,0;

Duplicates ChEBI194991_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p0.sdf

Formula	C₁₀H₁₁NS
MW	177.26
InChIKey	FKHVKIIMXLUFHI-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	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.0116
PSA	40.27
MR	54.3997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.07318
PM7_Total_Energy_ev	-1739.16084
PM7_Electronic_Energy_ev	-9616.18088
PM7_Dipole_Debye	1.24163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	212.63
PM7_COSMO_Volue_cubic_ang	218.79
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.587936199898529
OPENEYE_Name	1-(benzothiophen-2-yl)-~{N}-methyl-methanamine
SMILES	c1ccc2c(c1)cc(s2)CNC
Canonical_SMILES	CNCc1cc2c(s1)cccc2
InChI	1/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3
InChI_3D	1S/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3
AuxInfo	1/0/N:9,1,2,3,4,5,10,6,8,7,11,12/rA:23nCCCCCCCCCCNSHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;s8;s9s10;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7858,-.3636,0;4.2858,.5024,0;5.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;4.2858,1.0024,0;4.2858,.0024,0;5.5358,.9354,0;
Duplicates	ChEBI194991_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p0.sdf