CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195315 (108450)

Formula C₁₄H₁₅NO₃S

MW 277.34

InChIKey RLEOCVDWLAYGRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.2986

PSA 76.54

MR 76.751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.419

PM7_Total_Energy_ev -3171.03659

PM7_Electronic_Energy_ev -20869.71691

PM7_Dipole_Debye 6.1455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.284

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 296.34

PM7_COSMO_Volue_cubic_ang 325.21

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.284

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 2.73514002131628

OPENEYE_Name [(2~{Z})-2-acetonylidene-3-ethyl-1,3-benzothiazol-5-yl] acetate

SMILES c1cc2c(cc1OC(=O)C)N(C(=CC(=O)C)S2)CC

Canonical_SMILES CCn1/c(=C/C(=O)C)/sc2c1cc(cc2)OC(=O)C

InChI 1/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3

InChI_3D 1S/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3/b14-7-

AuxInfo 1/0/N:13,11,12,14,1,2,8,3,9,10,5,4,6,7,15,16,17,18,19/rA:34nCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;w7;s8;;s9;s10;;s13;s4s7s14;d9;d10;s5s10;s6s7;s1;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;-.8639,-1.5013,0;5.7857,1.3685,0;-1.7292,-2.0025,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2857,2.2344,0;.0029,-2,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5358,.0694,0;5.7857,1.8685,0;5.7858,.8685,0;6.2857,1.3685,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.5272,-1.4181,0;3.4783,-1.1091,0;

Duplicates ChEBI195315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195315.sdf

Formula	C₁₄H₁₅NO₃S
MW	277.34
InChIKey	RLEOCVDWLAYGRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.2986
PSA	76.54
MR	76.751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.419
PM7_Total_Energy_ev	-3171.03659
PM7_Electronic_Energy_ev	-20869.71691
PM7_Dipole_Debye	6.1455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.284
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	296.34
PM7_COSMO_Volue_cubic_ang	325.21
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.284
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	2.73514002131628
OPENEYE_Name	[(2~{Z})-2-acetonylidene-3-ethyl-1,3-benzothiazol-5-yl] acetate
SMILES	c1cc2c(cc1OC(=O)C)N(C(=CC(=O)C)S2)CC
Canonical_SMILES	CCn1/c(=C/C(=O)C)/sc2c1cc(cc2)OC(=O)C
InChI	1/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3
InChI_3D	1S/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3/b14-7-
AuxInfo	1/0/N:13,11,12,14,1,2,8,3,9,10,5,4,6,7,15,16,17,18,19/rA:34nCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;w7;s8;;s9;s10;;s13;s4s7s14;d9;d10;s5s10;s6s7;s1;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;-.8639,-1.5013,0;5.7857,1.3685,0;-1.7292,-2.0025,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2857,2.2344,0;.0029,-2,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5358,.0694,0;5.7857,1.8685,0;5.7858,.8685,0;6.2857,1.3685,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.5272,-1.4181,0;3.4783,-1.1091,0;
Duplicates	ChEBI195315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195315.sdf