CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34830 (11278)

Formula C₁₆H₁₄N₂O₂S

MW 298.36

InChIKey XIGAUIHYSDTJHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

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 3.5

logP 3.3381

PSA 70.67

MR 84.847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.47688

PM7_Total_Energy_ev -3292.54301

PM7_Electronic_Energy_ev -21992.34063

PM7_Dipole_Debye 3.65854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 317.78

PM7_COSMO_Volue_cubic_ang 341.8

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 3.0094829324815233

OPENEYE_Name 2-(1,3-benzothiazol-2-yloxy)-~{N}-methyl-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)N(C(=O)COc2nc3ccccc3s2)C

Canonical_SMILES O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2

InChI 1/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

InChI_3D 1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

AuxInfo 1/0/N:15,1,3,4,2,5,7,8,6,9,16,11,10,12,14,13,17,18,19,20,21/E:(3,4)(7,8)/rA:35nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s10d13;s11s14s15;d14;s13s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;/rC:6.2913,-4.7027,0;;5.2913,-4.7056,0;6.7938,-3.8381,0;0,1.0058,0;.868,-.4978,0;4.7886,-3.8351,0;6.2911,-2.9676,0;.868,1.5138,0;1.736,-.0012,0;5.286,-2.9617,0;1.736,1.0058,0;3.2858,.5023,0;5.2859,-1.2296,0;3.7859,-2.0957,0;4.7858,-.3636,0;2.6938,-.3125,0;4.7859,-2.0957,0;6.2859,-1.2296,0;4.2858,.5024,0;2.6938,1.3169,0;6.5413,-5.1357,0;-.4327,-.2506,0;5.0419,-5.139,0;7.2938,-3.8388,0;-.4337,1.2545,0;.8677,-.9978,0;4.2886,-3.8367,0;6.5424,-2.5353,0;.868,2.0138,0;3.786,-2.5957,0;3.7859,-1.5957,0;3.2859,-2.0958,0;5.2188,-.1136,0;4.3529,-.6137,0;

Duplicates ChEBI34830

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34830.sdf

Formula	C₁₆H₁₄N₂O₂S
MW	298.36
InChIKey	XIGAUIHYSDTJHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
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	3.5
logP	3.3381
PSA	70.67
MR	84.847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.47688
PM7_Total_Energy_ev	-3292.54301
PM7_Electronic_Energy_ev	-21992.34063
PM7_Dipole_Debye	3.65854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	317.78
PM7_COSMO_Volue_cubic_ang	341.8
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	3.0094829324815233
OPENEYE_Name	2-(1,3-benzothiazol-2-yloxy)-~{N}-methyl-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)COc2nc3ccccc3s2)C
Canonical_SMILES	O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
InChI	1/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3
InChI_3D	1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3
AuxInfo	1/0/N:15,1,3,4,2,5,7,8,6,9,16,11,10,12,14,13,17,18,19,20,21/E:(3,4)(7,8)/rA:35nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s10d13;s11s14s15;d14;s13s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;/rC:6.2913,-4.7027,0;;5.2913,-4.7056,0;6.7938,-3.8381,0;0,1.0058,0;.868,-.4978,0;4.7886,-3.8351,0;6.2911,-2.9676,0;.868,1.5138,0;1.736,-.0012,0;5.286,-2.9617,0;1.736,1.0058,0;3.2858,.5023,0;5.2859,-1.2296,0;3.7859,-2.0957,0;4.7858,-.3636,0;2.6938,-.3125,0;4.7859,-2.0957,0;6.2859,-1.2296,0;4.2858,.5024,0;2.6938,1.3169,0;6.5413,-5.1357,0;-.4327,-.2506,0;5.0419,-5.139,0;7.2938,-3.8388,0;-.4337,1.2545,0;.8677,-.9978,0;4.2886,-3.8367,0;6.5424,-2.5353,0;.868,2.0138,0;3.786,-2.5957,0;3.7859,-1.5957,0;3.2859,-2.0958,0;5.2188,-.1136,0;4.3529,-.6137,0;
Duplicates	ChEBI34830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34830.sdf