CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194966_m2_p0 (108156)

Formula C₆H₉NS

MW 127.2

InChIKey XCBYYXLOEBELSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.2155

PSA 54.26

MR 36.9584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.39074

PM7_Total_Energy_ev -1221.28304

PM7_Electronic_Energy_ev -5644.96375

PM7_Dipole_Debye 2.6984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 163.09

PM7_COSMO_Volue_cubic_ang 159.26

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 2.669925759312321

OPENEYE_Name (5-methyl-2-thienyl)methanamine

SMILES c1cc(sc1C)CN

Canonical_SMILES Cc1ccc(s1)CN

InChI 1/C6H9NS/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3

InChI_3D 1S/C6H9NS/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3

AuxInfo 1/0/N:5,1,2,6,3,4,7,8/rA:17nCCCCCCNSHHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s3s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;3.5874,1.2321,0;

Duplicates ChEBI194966_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p0.sdf

Formula	C₆H₉NS
MW	127.2
InChIKey	XCBYYXLOEBELSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.2155
PSA	54.26
MR	36.9584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.39074
PM7_Total_Energy_ev	-1221.28304
PM7_Electronic_Energy_ev	-5644.96375
PM7_Dipole_Debye	2.6984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	163.09
PM7_COSMO_Volue_cubic_ang	159.26
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	2.669925759312321
OPENEYE_Name	(5-methyl-2-thienyl)methanamine
SMILES	c1cc(sc1C)CN
Canonical_SMILES	Cc1ccc(s1)CN
InChI	1/C6H9NS/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3
InChI_3D	1S/C6H9NS/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3
AuxInfo	1/0/N:5,1,2,6,3,4,7,8/rA:17nCCCCCCNSHHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s3s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;3.5874,1.2321,0;
Duplicates	ChEBI194966_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p0.sdf