CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39188_p7 (12674)

Formula C₁₇H₂₂NO₄S₄

MW 432.61

InChIKey YFXPPSKYMBTNAV-XSBFINSVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.9053

PSA 140.08

MR 110.715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.21327

PM7_Total_Energy_ev -4451.50675

PM7_Electronic_Energy_ev -35586.10352

PM7_Dipole_Debye 8.48019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.538

PM7_LUMO_Energy_ev -4.541

PM7_COSMO_Area_square_ang 398.77

PM7_COSMO_Volue_cubic_ang 482.37

PM7_Electron_Affinity_ev 4.541

PM7_Ionization_Energy_ev 12.538

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -8.5395

PM7_Electronigativity_ev 8.5395

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 9.118802082030761

OPENEYE_Name [2-(benzenesulfonylsulfanyl)-1-(benzenesulfonylsulfanylmethyl)ethyl]-dimethyl-ammonium

SMILES c1ccc(cc1)S(=O)(=O)SCC(CSS(=O)(=O)c2ccccc2)[NH+](C)C

Canonical_SMILES O=S(=O)(c1ccccc1)SCC([NH+](C)C)CSS(=O)(=O)c1ccccc1

InChI 1/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1/fC17H22NO4S4/h18H/q+1

InChI_3D 1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,16,17,11,12,18,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20,21,22)(23,24)(25,26)/F:m/E:m/CRV:25.6,26.6/rA:48nCCCCCCCCCCCCCCCCCN+OOOOSSSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s15s16;s13s14s17;;;;;s15;s16;s11d19d20s23;s12d21d22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;3,9.0208,0;-.8675,.4975,0;.8675,.4975,0;3.8675,8.5233,0;2.1325,8.5233,0;-.8675,1.5027,0;.8675,1.5027,0;3.8675,7.5181,0;2.1325,7.5181,0;0,2.0104,0;3,7.0104,0;4,2.0104,0;5,3.0104,0;2,3.0104,0;3,4.0104,0;3,3.0104,0;4,3.0104,0;-1,3.0104,0;0,4.0104,0;4,6.0104,0;2,6.0104,0;1,3.0104,0;3,5.0104,0;0,3.0104,0;3,6.0104,0;0,-.5,0;3,9.5208,0;-1.3001,.2469,0;1.3001,.2469,0;4.3001,8.7739,0;1.6999,8.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3012,7.2694,0;1.6988,7.2694,0;3.5,2.0104,0;4.5,2.0104,0;4,1.5104,0;5,2.5104,0;5,3.5104,0;5.5,3.0104,0;2,3.5104,0;2,2.5104,0;2.5,4.0104,0;3.5,4.0104,0;3,2.5104,0;4,3.5104,0;

Duplicates ChEBI39188_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p7.sdf

Formula	C₁₇H₂₂NO₄S₄
MW	432.61
InChIKey	YFXPPSKYMBTNAV-XSBFINSVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.9053
PSA	140.08
MR	110.715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.21327
PM7_Total_Energy_ev	-4451.50675
PM7_Electronic_Energy_ev	-35586.10352
PM7_Dipole_Debye	8.48019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.538
PM7_LUMO_Energy_ev	-4.541
PM7_COSMO_Area_square_ang	398.77
PM7_COSMO_Volue_cubic_ang	482.37
PM7_Electron_Affinity_ev	4.541
PM7_Ionization_Energy_ev	12.538
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-8.5395
PM7_Electronigativity_ev	8.5395
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	9.118802082030761
OPENEYE_Name	[2-(benzenesulfonylsulfanyl)-1-(benzenesulfonylsulfanylmethyl)ethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)S(=O)(=O)SCC(CSS(=O)(=O)c2ccccc2)[NH+](C)C
Canonical_SMILES	O=S(=O)(c1ccccc1)SCC([NH+](C)C)CSS(=O)(=O)c1ccccc1
InChI	1/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1/fC17H22NO4S4/h18H/q+1
InChI_3D	1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,16,17,11,12,18,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20,21,22)(23,24)(25,26)/F:m/E:m/CRV:25.6,26.6/rA:48nCCCCCCCCCCCCCCCCCN+OOOOSSSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s15s16;s13s14s17;;;;;s15;s16;s11d19d20s23;s12d21d22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;3,9.0208,0;-.8675,.4975,0;.8675,.4975,0;3.8675,8.5233,0;2.1325,8.5233,0;-.8675,1.5027,0;.8675,1.5027,0;3.8675,7.5181,0;2.1325,7.5181,0;0,2.0104,0;3,7.0104,0;4,2.0104,0;5,3.0104,0;2,3.0104,0;3,4.0104,0;3,3.0104,0;4,3.0104,0;-1,3.0104,0;0,4.0104,0;4,6.0104,0;2,6.0104,0;1,3.0104,0;3,5.0104,0;0,3.0104,0;3,6.0104,0;0,-.5,0;3,9.5208,0;-1.3001,.2469,0;1.3001,.2469,0;4.3001,8.7739,0;1.6999,8.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3012,7.2694,0;1.6988,7.2694,0;3.5,2.0104,0;4.5,2.0104,0;4,1.5104,0;5,2.5104,0;5,3.5104,0;5.5,3.0104,0;2,3.5104,0;2,2.5104,0;2.5,4.0104,0;3.5,4.0104,0;3,2.5104,0;4,3.5104,0;
Duplicates	ChEBI39188_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p7.sdf