CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194626_t1 (107801)

Formula C₁₂H₁₁NO₂S₂

MW 265.34

InChIKey HCYOMIJSYRDYKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.7669

PSA 103.73

MR 71.8668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.93742

PM7_Total_Energy_ev -2752.28456

PM7_Electronic_Energy_ev -17156.47706

PM7_Dipole_Debye 2.84864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 264.12

PM7_COSMO_Volue_cubic_ang 299.49

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.1269600689838155

OPENEYE_Name (~{Z})-3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-pent-3-en-2-one

SMILES c1ccc2c(c1)nc(s2)SC(=C(C)O)C(=O)C

Canonical_SMILES C/C(=C(C(=O)C)/Sc1nc2c(s1)cccc2)/O

InChI 1/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,14H,1-2H3

InChI_3D 1S/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,14H,1-2H3/b11-7-

AuxInfo 1/0/N:11,10,1,2,3,4,9,8,5,6,12,7,13,15,14,16,17/rA:28nCCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8w9;s5d7;d8;s9;s6s7;s7s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.5358,-.3635,0;5.0359,-1.2297,0;7.0358,.5025,0;4.0359,-1.2297,0;5.5358,-.3636,0;2.6938,-.3125,0;7.0359,-1.2295,0;5.5359,-2.0956,0;2.6938,1.3169,0;5.0358,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.4688,.2525,0;6.6028,.7525,0;7.2858,.9355,0;4.0359,-.7297,0;4.0359,-1.7297,0;3.5359,-1.2297,0;6.0359,-2.0956,0;

Duplicates ChEBI194626_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t1.sdf

Formula	C₁₂H₁₁NO₂S₂
MW	265.34
InChIKey	HCYOMIJSYRDYKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.7669
PSA	103.73
MR	71.8668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.93742
PM7_Total_Energy_ev	-2752.28456
PM7_Electronic_Energy_ev	-17156.47706
PM7_Dipole_Debye	2.84864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	264.12
PM7_COSMO_Volue_cubic_ang	299.49
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.1269600689838155
OPENEYE_Name	(~{Z})-3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-pent-3-en-2-one
SMILES	c1ccc2c(c1)nc(s2)SC(=C(C)O)C(=O)C
Canonical_SMILES	C/C(=C(C(=O)C)/Sc1nc2c(s1)cccc2)/O
InChI	1/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,14H,1-2H3
InChI_3D	1S/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,14H,1-2H3/b11-7-
AuxInfo	1/0/N:11,10,1,2,3,4,9,8,5,6,12,7,13,15,14,16,17/rA:28nCCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8w9;s5d7;d8;s9;s6s7;s7s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.5358,-.3635,0;5.0359,-1.2297,0;7.0358,.5025,0;4.0359,-1.2297,0;5.5358,-.3636,0;2.6938,-.3125,0;7.0359,-1.2295,0;5.5359,-2.0956,0;2.6938,1.3169,0;5.0358,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.4688,.2525,0;6.6028,.7525,0;7.2858,.9355,0;4.0359,-.7297,0;4.0359,-1.7297,0;3.5359,-1.2297,0;6.0359,-2.0956,0;
Duplicates	ChEBI194626_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t1.sdf