CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195088 (108285)

Formula C₁₂H₁₇NO₂S₂

MW 271.39

InChIKey RVXRUGXJSNEJRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

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 0.97

logP 2.5278

PSA 71.06

MR 75.859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.33688

PM7_Total_Energy_ev -2833.22123

PM7_Electronic_Energy_ev -18514.80321

PM7_Dipole_Debye 4.45043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 286.79

PM7_COSMO_Volue_cubic_ang 315.59

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.617961634591352

OPENEYE_Name 4-[2-(benzenesulfonyl)ethyl]thiomorpholine

SMILES c1ccc(cc1)S(=O)(=O)CCN2CCSCC2

Canonical_SMILES O=S(=O)(c1ccccc1)CCN1CCSCC1

InChI 1/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2

InChI_3D 1S/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,11,9,10,12,6,13,14,15,16,17/E:(2,3)(4,5)(6,7)(9,10)(14,15)/CRV:17.6/rA:34nCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;s7s8s11;;;s9s10;s6s12d14d15;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:.8675,-6.5079,0;0,-6.0104,0;1.735,-6.0104,0;0,-5.0052,0;1.735,-5.0052,0;.8675,-4.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;-.1325,-3.4975,0;1.8675,-3.4975,0;.8675,1.5129,0;.8675,-3.4975,0;.8675,-7.0079,0;-.4326,-6.261,0;2.1677,-6.261,0;-.4337,-4.7565,0;2.1688,-4.7565,0;-.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;1.3675,-2.4975,0;.3675,-2.4975,0;

Duplicates ChEBI195088

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195088.sdf

Formula	C₁₂H₁₇NO₂S₂
MW	271.39
InChIKey	RVXRUGXJSNEJRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
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	0.97
logP	2.5278
PSA	71.06
MR	75.859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.33688
PM7_Total_Energy_ev	-2833.22123
PM7_Electronic_Energy_ev	-18514.80321
PM7_Dipole_Debye	4.45043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	286.79
PM7_COSMO_Volue_cubic_ang	315.59
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.617961634591352
OPENEYE_Name	4-[2-(benzenesulfonyl)ethyl]thiomorpholine
SMILES	c1ccc(cc1)S(=O)(=O)CCN2CCSCC2
Canonical_SMILES	O=S(=O)(c1ccccc1)CCN1CCSCC1
InChI	1/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2
InChI_3D	1S/C12H17NO2S2/c14-17(15,12-4-2-1-3-5-12)11-8-13-6-9-16-10-7-13/h1-5H,6-11H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,11,9,10,12,6,13,14,15,16,17/E:(2,3)(4,5)(6,7)(9,10)(14,15)/CRV:17.6/rA:34nCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;s7s8s11;;;s9s10;s6s12d14d15;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:.8675,-6.5079,0;0,-6.0104,0;1.735,-6.0104,0;0,-5.0052,0;1.735,-5.0052,0;.8675,-4.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;-.1325,-3.4975,0;1.8675,-3.4975,0;.8675,1.5129,0;.8675,-3.4975,0;.8675,-7.0079,0;-.4326,-6.261,0;2.1677,-6.261,0;-.4337,-4.7565,0;2.1688,-4.7565,0;-.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;1.3675,-2.4975,0;.3675,-2.4975,0;
Duplicates	ChEBI195088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195088.sdf