CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195108 (108303)

Formula C₉H₁₃NO₂S₂

MW 231.33

InChIKey ZPGDTPOQUVGNBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.9972

PSA 74

MR 62.174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.26134

PM7_Total_Energy_ev -2410.5623

PM7_Electronic_Energy_ev -14322.7947

PM7_Dipole_Debye 4.97726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 234.32

PM7_COSMO_Volue_cubic_ang 257.49

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.7824639294827187

OPENEYE_Name 4-(2-thienylmethyl)-1,4-thiazinane 1,1-dioxide

SMILES c1cc(sc1)CN2CCS(=O)(=O)CC2

Canonical_SMILES O=S1(=O)CCN(CC1)Cc1cccs1

InChI 1/C9H13NO2S2/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2

InChI_3D 1S/C9H13NO2S2/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2

AuxInfo 1/0/N:1,2,5,6,3,7,8,9,4,10,11,12,13,14/E:(3,4)(6,7)(11,12)/CRV:14.6/rA:27nCCCCCCCCCNOOSSHHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;s6;s4;s5s6s9;;;s3s4;s7s8d11d12;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:1.369,-4.0399,0;1.6772,-3.087,0;.3691,-4.0387,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;.2232,2.2777,0;1.5118,2.2777,0;.0554,-3.0888,0;.8675,1.5129,0;1.663,-4.4444,0;2.1527,-2.9324,0;.076,-4.4438,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates ChEBI195108

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195108.sdf

Formula	C₉H₁₃NO₂S₂
MW	231.33
InChIKey	ZPGDTPOQUVGNBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.9972
PSA	74
MR	62.174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.26134
PM7_Total_Energy_ev	-2410.5623
PM7_Electronic_Energy_ev	-14322.7947
PM7_Dipole_Debye	4.97726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	234.32
PM7_COSMO_Volue_cubic_ang	257.49
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.7824639294827187
OPENEYE_Name	4-(2-thienylmethyl)-1,4-thiazinane 1,1-dioxide
SMILES	c1cc(sc1)CN2CCS(=O)(=O)CC2
Canonical_SMILES	O=S1(=O)CCN(CC1)Cc1cccs1
InChI	1/C9H13NO2S2/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2
InChI_3D	1S/C9H13NO2S2/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2
AuxInfo	1/0/N:1,2,5,6,3,7,8,9,4,10,11,12,13,14/E:(3,4)(6,7)(11,12)/CRV:14.6/rA:27nCCCCCCCCCNOOSSHHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;s6;s4;s5s6s9;;;s3s4;s7s8d11d12;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:1.369,-4.0399,0;1.6772,-3.087,0;.3691,-4.0387,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;.2232,2.2777,0;1.5118,2.2777,0;.0554,-3.0888,0;.8675,1.5129,0;1.663,-4.4444,0;2.1527,-2.9324,0;.076,-4.4438,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	ChEBI195108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195108.sdf