CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194966_m2_p7 (108157)

Formula C₆H₁₀NS

MW 128.21

InChIKey XCBYYXLOEBELSB-FKQSRLHQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 0.7984

PSA 55.88

MR 38.2161

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.33816

PM7_Total_Energy_ev -1228.14736

PM7_Electronic_Energy_ev -5843.27437

PM7_Dipole_Debye 10.17125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.766

PM7_LUMO_Energy_ev -4.444

PM7_COSMO_Area_square_ang 165.59

PM7_COSMO_Volue_cubic_ang 161.36

PM7_Electron_Affinity_ev 4.444

PM7_Ionization_Energy_ev 12.766

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -8.605

PM7_Electronigativity_ev 8.605

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 8.897623768324921

OPENEYE_Name (5-methyl-2-thienyl)methylammonium

SMILES c1cc(sc1C)C[NH3+]

Canonical_SMILES Cc1ccc(s1)C[NH3+]

InChI 1/C6H9NS/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3/p+1/fC6H10NS/h7H/q+1

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

AuxInfo 1/1/N:5,1,2,6,3,4,7,8/F:m/rA:18nCCCCCCN+SHHHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s3s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.9784,1.4902,0;3.9299,1.7979,0;.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;3.1322,1.0145,0;2.8246,1.966,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;

Duplicates ChEBI194966_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p7.sdf

Formula	C₆H₁₀NS
MW	128.21
InChIKey	XCBYYXLOEBELSB-FKQSRLHQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	0.7984
PSA	55.88
MR	38.2161
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.33816
PM7_Total_Energy_ev	-1228.14736
PM7_Electronic_Energy_ev	-5843.27437
PM7_Dipole_Debye	10.17125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.766
PM7_LUMO_Energy_ev	-4.444
PM7_COSMO_Area_square_ang	165.59
PM7_COSMO_Volue_cubic_ang	161.36
PM7_Electron_Affinity_ev	4.444
PM7_Ionization_Energy_ev	12.766
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-8.605
PM7_Electronigativity_ev	8.605
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	8.897623768324921
OPENEYE_Name	(5-methyl-2-thienyl)methylammonium
SMILES	c1cc(sc1C)C[NH3+]
Canonical_SMILES	Cc1ccc(s1)C[NH3+]
InChI	1/C6H9NS/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3/p+1/fC6H10NS/h7H/q+1
InChI_3D	1S/C6H9NS/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3/p+1
AuxInfo	1/1/N:5,1,2,6,3,4,7,8/F:m/rA:18nCCCCCCN+SHHHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s3s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.9784,1.4902,0;3.9299,1.7979,0;.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;3.1322,1.0145,0;2.8246,1.966,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;
Duplicates	ChEBI194966_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194966_m2_p7.sdf