CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39188_p0 (12673)

Formula C₁₇H₂₁NO₄S₄

MW 431.6

InChIKey YFXPPSKYMBTNAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.3224

PSA 138.88

MR 109.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.35283

PM7_Total_Energy_ev -4444.41576

PM7_Electronic_Energy_ev -36963.91476

PM7_Dipole_Debye 3.25579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 361.27

PM7_COSMO_Volue_cubic_ang 491.07

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -5.173

PM7_Electronigativity_ev 5.173

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.5026085078534033

OPENEYE_Name 1,3-bis(benzenesulfonylsulfanyl)-~{N},~{N}-dimethyl-propan-2-amine

SMILES c1ccc(cc1)S(=O)(=O)SCC(CSS(=O)(=O)c2ccccc2)N(C)C

Canonical_SMILES CN(C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1)C

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

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

AuxInfo 1/0/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)/CRV:25.6,26.6/rA:47nCCCCCCCCCCCCCCCCCNOOOOSSSSHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-6.0104,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-5.5129,5.1429,0;-5.5129,6.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5077,5.1429,0;-4.5077,6.8779,0;0,2.0104,0;-4,6.0104,0;1.5,5.1444,0;1.5,6.8764,0;0,5.0104,0;-1,6.0104,0;0,6.0104,0;1,6.0104,0;-1,3.0104,0;1,3.0104,0;-3,5.0104,0;-3,7.0104,0;0,4.0104,0;-2,6.0104,0;0,3.0104,0;-3,6.0104,0;0,-.5,0;-6.5104,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-5.7635,4.7102,0;-5.7635,7.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.259,4.7091,0;-4.259,7.3116,0;1.067,4.8944,0;1.933,5.3944,0;1.75,4.7114,0;1.933,6.6264,0;1.067,7.1264,0;1.75,7.3094,0;.5,5.0104,0;-.5,5.0104,0;-1,6.5104,0;-1,5.5104,0;0,6.5104,0;

Duplicates ChEBI39188_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p0.sdf

Formula	C₁₇H₂₁NO₄S₄
MW	431.6
InChIKey	YFXPPSKYMBTNAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.3224
PSA	138.88
MR	109.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.35283
PM7_Total_Energy_ev	-4444.41576
PM7_Electronic_Energy_ev	-36963.91476
PM7_Dipole_Debye	3.25579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	361.27
PM7_COSMO_Volue_cubic_ang	491.07
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-5.173
PM7_Electronigativity_ev	5.173
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.5026085078534033
OPENEYE_Name	1,3-bis(benzenesulfonylsulfanyl)-~{N},~{N}-dimethyl-propan-2-amine
SMILES	c1ccc(cc1)S(=O)(=O)SCC(CSS(=O)(=O)c2ccccc2)N(C)C
Canonical_SMILES	CN(C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1)C
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
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
AuxInfo	1/0/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)/CRV:25.6,26.6/rA:47nCCCCCCCCCCCCCCCCCNOOOOSSSSHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-6.0104,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-5.5129,5.1429,0;-5.5129,6.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5077,5.1429,0;-4.5077,6.8779,0;0,2.0104,0;-4,6.0104,0;1.5,5.1444,0;1.5,6.8764,0;0,5.0104,0;-1,6.0104,0;0,6.0104,0;1,6.0104,0;-1,3.0104,0;1,3.0104,0;-3,5.0104,0;-3,7.0104,0;0,4.0104,0;-2,6.0104,0;0,3.0104,0;-3,6.0104,0;0,-.5,0;-6.5104,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-5.7635,4.7102,0;-5.7635,7.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.259,4.7091,0;-4.259,7.3116,0;1.067,4.8944,0;1.933,5.3944,0;1.75,4.7114,0;1.933,6.6264,0;1.067,7.1264,0;1.75,7.3094,0;.5,5.0104,0;-.5,5.0104,0;-1,6.5104,0;-1,5.5104,0;0,6.5104,0;
Duplicates	ChEBI39188_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39188_p0.sdf