CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34953_t0 (11379)

Formula C₁₇H₁₅N₃O₆S₂

MW 421.44

InChIKey NDPBMCKQJOZAQX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 5.1047

PSA 163.8

MR 104.889

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.6279

PM7_Total_Energy_ev -4969.4414

PM7_Electronic_Energy_ev -39400.60842

PM7_Dipole_Debye 5.65076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 363.36

PM7_COSMO_Volue_cubic_ang 457.61

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -5.444

PM7_Electronigativity_ev 5.444

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 3.8590020833333334

OPENEYE_Name 3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)thiazol-2-yl]benzenesulfonamide

SMILES c1cc(cc(c1)[N+](=O)[O-])c2csc(n2)NS(=O)(=O)c3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)S(=O)(=O)Nc1scc(n1)c1cccc(c1)[N](=O)O

InChI 1/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)/f/h19H

InChI_3D 1S/C17H16N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)(H,21,22)

AuxInfo 1/1/N:16,17,1,2,3,5,4,6,7,8,9,10,13,14,11,12,15,18,19,20,21,22,23,24,25,26,27,28/E:(21,22)(23,24)/F:m/E:m/CRV:20.5,28.6/rA:43nCCCCCCCCCCCCCCCCCNNN+O-OOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2d6;d3s6;s4;s7d11;s5d7;d8s9;;;;s14d15;s15;s10;s20;d20;;;s11s16;s12s17;s8s15;s13s19d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s19;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;3.8478,4.5133,0;3.6375,3.5304,0;-1.5886,-.7033,0;1.9409,3.8934,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;3.1036,5.1813,0;2.1512,4.8763,0;2.683,3.2154,0;;1.3131,.9519,0;2.5705,6.8293,0;.458,5.2411,0;1.0014,0,0;2.2646,1.2597,0;-3.1786,-1.4086,0;-3.7663,-2.2177,0;-3.5854,-.4951,0;3.4516,2.0283,0;1.4959,2.4467,0;3.3128,6.1592,0;1.4099,5.5475,0;.5007,1.5426,0;2.4738,2.2375,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;4.3233,4.6679,0;4.0096,3.1964,0;-1.7906,-.2459,0;1.4647,3.7409,0;-.7821,1.1062,0;2.9056,7.2004,0;2.2355,6.4582,0;2.1994,7.1644,0;.6112,4.7652,0;.3048,5.7171,0;-.018,5.0879,0;2.6357,.9246,0;

Duplicates ChEBI34953_t0;ChEBI34953_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34953_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34953_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34953_t0.sdf

Formula	C₁₇H₁₅N₃O₆S₂
MW	421.44
InChIKey	NDPBMCKQJOZAQX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	5.1047
PSA	163.8
MR	104.889
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.6279
PM7_Total_Energy_ev	-4969.4414
PM7_Electronic_Energy_ev	-39400.60842
PM7_Dipole_Debye	5.65076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	363.36
PM7_COSMO_Volue_cubic_ang	457.61
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-5.444
PM7_Electronigativity_ev	5.444
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	3.8590020833333334
OPENEYE_Name	3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)thiazol-2-yl]benzenesulfonamide
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2csc(n2)NS(=O)(=O)c3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)S(=O)(=O)Nc1scc(n1)c1cccc(c1)[N](=O)O
InChI	1/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)/f/h19H
InChI_3D	1S/C17H16N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)(H,21,22)
AuxInfo	1/1/N:16,17,1,2,3,5,4,6,7,8,9,10,13,14,11,12,15,18,19,20,21,22,23,24,25,26,27,28/E:(21,22)(23,24)/F:m/E:m/CRV:20.5,28.6/rA:43nCCCCCCCCCCCCCCCCCNNN+O-OOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2d6;d3s6;s4;s7d11;s5d7;d8s9;;;;s14d15;s15;s10;s20;d20;;;s11s16;s12s17;s8s15;s13s19d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s19;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;3.8478,4.5133,0;3.6375,3.5304,0;-1.5886,-.7033,0;1.9409,3.8934,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;3.1036,5.1813,0;2.1512,4.8763,0;2.683,3.2154,0;;1.3131,.9519,0;2.5705,6.8293,0;.458,5.2411,0;1.0014,0,0;2.2646,1.2597,0;-3.1786,-1.4086,0;-3.7663,-2.2177,0;-3.5854,-.4951,0;3.4516,2.0283,0;1.4959,2.4467,0;3.3128,6.1592,0;1.4099,5.5475,0;.5007,1.5426,0;2.4738,2.2375,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;4.3233,4.6679,0;4.0096,3.1964,0;-1.7906,-.2459,0;1.4647,3.7409,0;-.7821,1.1062,0;2.9056,7.2004,0;2.2355,6.4582,0;2.1994,7.1644,0;.6112,4.7652,0;.3048,5.7171,0;-.018,5.0879,0;2.6357,.9246,0;
Duplicates	ChEBI34953_t0;ChEBI34953_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34953_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34953_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34953_t0.sdf