CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192622_t0 (106181)

Formula C₁₄H₁₄N₂O₄S

MW 306.34

InChIKey MXRSKWGCPXFRBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.1903

PSA 107.37

MR 79.5217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.75515

PM7_Total_Energy_ev -3637.60351

PM7_Electronic_Energy_ev -24332.65966

PM7_Dipole_Debye 6.28885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 305.35

PM7_COSMO_Volue_cubic_ang 345.27

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.908993311429242

OPENEYE_Name ~{N}-[(~{E})-(2,4-dihydroxyphenyl)methyleneamino]-4-methyl-benzenesulfonamide

SMILES c1cc(cc(c1C=NNS(=O)(=O)c2ccc(cc2)C)O)O

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccc(cc1O)O

InChI 1/C14H14N2O4S/c1-10-2-6-13(7-3-10)21(19,20)16-15-9-11-4-5-12(17)8-14(11)18/h2-9,16-18H,1H3

InChI_3D 1S/C14H14N2O4S/c1-10-2-6-13(7-3-10)21(19,20)16-15-9-11-4-5-12(17)8-14(11)18/h2-9,16-18H,1H3/b15-9+

AuxInfo 1/0/N:14,2,3,1,4,5,6,7,13,9,8,10,12,11,15,16,19,20,17,18,21/E:(2,3)(6,7)(19,20)/CRV:21.6/rA:35nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s7d8;s5d6;s8;s9;w13;s15;;;s10;s11;s12s16d17d18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s14;s16;s19;s20;/rC:-.8675,.4975,0;-3.4833,7.0079,0;-1.7483,7.013,0;;-3.4803,6.0027,0;-1.7453,6.0078,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6173,7.508,0;.8675,.4975,0;0,2.0104,0;-2.6113,5.4976,0;-1.735,2.0001,0;-2.6202,8.508,0;-1.7379,3.0001,0;-2.6054,3.4976,0;-3.6084,4.4946,0;-1.6084,4.5005,0;1.7328,-.0038,0;0,3.0104,0;-2.6084,4.4976,0;-1.3001,.2469,0;-3.9167,7.2573,0;-1.3164,7.2649,0;0,-.5,0;-3.9134,5.7527,0;-1.3109,5.7604,0;1.3012,1.7514,0;-2.1673,1.7489,0;-2.1202,8.5094,0;-3.1202,8.5065,0;-2.6217,9.008,0;-3.0377,3.2463,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI192622_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t0.sdf

Formula	C₁₄H₁₄N₂O₄S
MW	306.34
InChIKey	MXRSKWGCPXFRBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.1903
PSA	107.37
MR	79.5217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.75515
PM7_Total_Energy_ev	-3637.60351
PM7_Electronic_Energy_ev	-24332.65966
PM7_Dipole_Debye	6.28885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	305.35
PM7_COSMO_Volue_cubic_ang	345.27
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.908993311429242
OPENEYE_Name	~{N}-[(~{E})-(2,4-dihydroxyphenyl)methyleneamino]-4-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1C=NNS(=O)(=O)c2ccc(cc2)C)O)O
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccc(cc1O)O
InChI	1/C14H14N2O4S/c1-10-2-6-13(7-3-10)21(19,20)16-15-9-11-4-5-12(17)8-14(11)18/h2-9,16-18H,1H3
InChI_3D	1S/C14H14N2O4S/c1-10-2-6-13(7-3-10)21(19,20)16-15-9-11-4-5-12(17)8-14(11)18/h2-9,16-18H,1H3/b15-9+
AuxInfo	1/0/N:14,2,3,1,4,5,6,7,13,9,8,10,12,11,15,16,19,20,17,18,21/E:(2,3)(6,7)(19,20)/CRV:21.6/rA:35nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s7d8;s5d6;s8;s9;w13;s15;;;s10;s11;s12s16d17d18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s14;s16;s19;s20;/rC:-.8675,.4975,0;-3.4833,7.0079,0;-1.7483,7.013,0;;-3.4803,6.0027,0;-1.7453,6.0078,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6173,7.508,0;.8675,.4975,0;0,2.0104,0;-2.6113,5.4976,0;-1.735,2.0001,0;-2.6202,8.508,0;-1.7379,3.0001,0;-2.6054,3.4976,0;-3.6084,4.4946,0;-1.6084,4.5005,0;1.7328,-.0038,0;0,3.0104,0;-2.6084,4.4976,0;-1.3001,.2469,0;-3.9167,7.2573,0;-1.3164,7.2649,0;0,-.5,0;-3.9134,5.7527,0;-1.3109,5.7604,0;1.3012,1.7514,0;-2.1673,1.7489,0;-2.1202,8.5094,0;-3.1202,8.5065,0;-2.6217,9.008,0;-3.0377,3.2463,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI192622_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t0.sdf