CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194973_p0 (108165)

Formula C₇H₁₁NOS

MW 157.23

InChIKey HDALHOAZSOWZLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

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 1.24

logP 1.867

PSA 49.5

MR 43.3857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.10447

PM7_Total_Energy_ev -1665.48626

PM7_Electronic_Energy_ev -8444.41562

PM7_Dipole_Debye 1.35852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 193.48

PM7_COSMO_Volue_cubic_ang 194.05

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 2.385171658703908

OPENEYE_Name 1-(3-methoxy-2-thienyl)-~{N}-methyl-methanamine

SMILES c1csc(c1OC)CNC

Canonical_SMILES CNCc1sccc1OC

InChI 1/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3

InChI_3D 1S/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3

AuxInfo 1/0/N:5,6,1,2,7,3,4,8,9,10/rA:21nCCCCCCCNOSHHHHHHHHHHH/rB:d1;s1;d3;;;s4;s5s7;s3s6;s2s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;3.9585,.897,0;2.583,-.7064,0;2.2648,1.2595,0;3.2163,1.5672,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;4.2936,1.2681,0;3.6234,.5259,0;4.3296,.5619,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;

Duplicates ChEBI194973_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p0.sdf

Formula	C₇H₁₁NOS
MW	157.23
InChIKey	HDALHOAZSOWZLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
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	1.24
logP	1.867
PSA	49.5
MR	43.3857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.10447
PM7_Total_Energy_ev	-1665.48626
PM7_Electronic_Energy_ev	-8444.41562
PM7_Dipole_Debye	1.35852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	193.48
PM7_COSMO_Volue_cubic_ang	194.05
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	2.385171658703908
OPENEYE_Name	1-(3-methoxy-2-thienyl)-~{N}-methyl-methanamine
SMILES	c1csc(c1OC)CNC
Canonical_SMILES	CNCc1sccc1OC
InChI	1/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3
InChI_3D	1S/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3
AuxInfo	1/0/N:5,6,1,2,7,3,4,8,9,10/rA:21nCCCCCCCNOSHHHHHHHHHHH/rB:d1;s1;d3;;;s4;s5s7;s3s6;s2s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;3.9585,.897,0;2.583,-.7064,0;2.2648,1.2595,0;3.2163,1.5672,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;4.2936,1.2681,0;3.6234,.5259,0;4.3296,.5619,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;
Duplicates	ChEBI194973_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p0.sdf