CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189502 (103709)

Formula C₁₆H₁₇NO₂S₂

MW 319.44

InChIKey BIZAFLRWZNGHQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.36828

PSA 94.55

MR 89.668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.1427

PM7_Total_Energy_ev -3324.33756

PM7_Electronic_Energy_ev -24196.6416

PM7_Dipole_Debye 5.8856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 314.48

PM7_COSMO_Volue_cubic_ang 379.18

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 3.5637991836734693

OPENEYE_Name (~{E})-2-~{tert}-butylsulfonyl-3-(3-methylbenzothiophen-2-yl)prop-2-enenitrile

SMILES C(#N)C(=Cc1c(c2ccccc2s1)C)S(=O)(=O)C(C)(C)C

Canonical_SMILES N#C/C(=Cc1sc2c(c1C)cccc2)/S(=O)(=O)C(C)(C)C

InChI 1/C16H17NO2S2/c1-11-13-7-5-6-8-14(13)20-15(11)9-12(10-17)21(18,19)16(2,3)4/h5-9H,1-4H3

InChI_3D 1S/C16H17NO2S2/c1-11-13-7-5-6-8-14(13)20-15(11)9-12(10-17)21(18,19)16(2,3)4/h5-9H,1-4H3/b12-9+

AuxInfo 1/0/N:12,13,14,15,2,3,4,5,10,1,7,11,6,8,9,16,17,18,19,20,21/E:(2,3,4)(18,19)/CRV:21.6/rA:38nCCCCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;s6;d5s6;d7;s9;s1w10;s7;;;;s13s14s15;t1;;;s8s9;s11s16d18d19;s2;s3;s4;s5;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:5.7857,1.3685,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;3.0028,-1.2636,0;3.2856,3.9664,0;2.9197,2.6004,0;4.6516,3.6005,0;3.7856,3.1004,0;6.7857,1.3685,0;5.1517,2.7345,0;3.4197,1.7344,0;2.6938,1.3169,0;4.2857,2.2344,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.0694,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;2.8526,3.7164,0;3.7186,4.2164,0;3.0356,4.3994,0;2.6696,3.0334,0;3.1697,2.1674,0;2.4867,2.3503,0;4.9017,3.1675,0;4.4016,4.0335,0;5.0846,3.8505,0;

Duplicates ChEBI189502

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189502.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189502.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189502.sdf

Formula	C₁₆H₁₇NO₂S₂
MW	319.44
InChIKey	BIZAFLRWZNGHQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.36828
PSA	94.55
MR	89.668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.1427
PM7_Total_Energy_ev	-3324.33756
PM7_Electronic_Energy_ev	-24196.6416
PM7_Dipole_Debye	5.8856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	314.48
PM7_COSMO_Volue_cubic_ang	379.18
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	3.5637991836734693
OPENEYE_Name	(~{E})-2-~{tert}-butylsulfonyl-3-(3-methylbenzothiophen-2-yl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1c(c2ccccc2s1)C)S(=O)(=O)C(C)(C)C
Canonical_SMILES	N#C/C(=Cc1sc2c(c1C)cccc2)/S(=O)(=O)C(C)(C)C
InChI	1/C16H17NO2S2/c1-11-13-7-5-6-8-14(13)20-15(11)9-12(10-17)21(18,19)16(2,3)4/h5-9H,1-4H3
InChI_3D	1S/C16H17NO2S2/c1-11-13-7-5-6-8-14(13)20-15(11)9-12(10-17)21(18,19)16(2,3)4/h5-9H,1-4H3/b12-9+
AuxInfo	1/0/N:12,13,14,15,2,3,4,5,10,1,7,11,6,8,9,16,17,18,19,20,21/E:(2,3,4)(18,19)/CRV:21.6/rA:38nCCCCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;s6;d5s6;d7;s9;s1w10;s7;;;;s13s14s15;t1;;;s8s9;s11s16d18d19;s2;s3;s4;s5;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:5.7857,1.3685,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;3.0028,-1.2636,0;3.2856,3.9664,0;2.9197,2.6004,0;4.6516,3.6005,0;3.7856,3.1004,0;6.7857,1.3685,0;5.1517,2.7345,0;3.4197,1.7344,0;2.6938,1.3169,0;4.2857,2.2344,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.0694,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;2.8526,3.7164,0;3.7186,4.2164,0;3.0356,4.3994,0;2.6696,3.0334,0;3.1697,2.1674,0;2.4867,2.3503,0;4.9017,3.1675,0;4.4016,4.0335,0;5.0846,3.8505,0;
Duplicates	ChEBI189502
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189502.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189502.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189502.sdf