CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184735_p7_t0 (99438)

Formula C₆H₁₀NOS

MW 144.21

InChIKey YJSKAAVPUSXIPL-RRQJHRAINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.2962

PSA 58.98

MR 43.8384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.42204

PM7_Total_Energy_ev -1522.89957

PM7_Electronic_Energy_ev -7439.30273

PM7_Dipole_Debye 7.84882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.152

PM7_LUMO_Energy_ev -5.08

PM7_COSMO_Area_square_ang 172.38

PM7_COSMO_Volue_cubic_ang 173.49

PM7_Electron_Affinity_ev 5.08

PM7_Ionization_Energy_ev 13.152

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -9.116

PM7_Electronigativity_ev 9.116

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 10.295026759167493

OPENEYE_Name 1-(3,4-dihydro-2~{H}-1,4-thiazin-4-ium-5-yl)ethanone

SMILES C1=C([NH2+]CCS1)C(=O)C

Canonical_SMILES CC(=O)C1=CSCC[NH2+]1

InChI 1/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3/p+1/fC6H10NOS/h7H/q+1

InChI_3D 1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3/p+1

AuxInfo 1/1/N:6,4,5,1,3,2,7,8,9/F:m/rA:19nCCCCCCN+OSHHHHHHHHHH/rB:d1;s2;;s4;s3;s2s4;d3;s1s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:0,1.0052,0;;-.8653,-.5013,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;.8675,-.4975,0;-.8638,-1.5013,0;.8675,1.5129,0;-.4337,1.2539,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates ChEBI184735_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p7_t0.sdf

Formula	C₆H₁₀NOS
MW	144.21
InChIKey	YJSKAAVPUSXIPL-RRQJHRAINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.2962
PSA	58.98
MR	43.8384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.42204
PM7_Total_Energy_ev	-1522.89957
PM7_Electronic_Energy_ev	-7439.30273
PM7_Dipole_Debye	7.84882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.152
PM7_LUMO_Energy_ev	-5.08
PM7_COSMO_Area_square_ang	172.38
PM7_COSMO_Volue_cubic_ang	173.49
PM7_Electron_Affinity_ev	5.08
PM7_Ionization_Energy_ev	13.152
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-9.116
PM7_Electronigativity_ev	9.116
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	10.295026759167493
OPENEYE_Name	1-(3,4-dihydro-2~{H}-1,4-thiazin-4-ium-5-yl)ethanone
SMILES	C1=C([NH2+]CCS1)C(=O)C
Canonical_SMILES	CC(=O)C1=CSCC[NH2+]1
InChI	1/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3/p+1/fC6H10NOS/h7H/q+1
InChI_3D	1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3/p+1
AuxInfo	1/1/N:6,4,5,1,3,2,7,8,9/F:m/rA:19nCCCCCCN+OSHHHHHHHHHH/rB:d1;s2;;s4;s3;s2s4;d3;s1s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:0,1.0052,0;;-.8653,-.5013,0;1.735,0,0;1.735,1.0052,0;-1.732,-.0025,0;.8675,-.4975,0;-.8638,-1.5013,0;.8675,1.5129,0;-.4337,1.2539,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	ChEBI184735_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184735_p7_t0.sdf