CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08926 (8545)

Formula C₁₄H₁₄N₂O₄S

MW 306.34

InChIKey FKKUMFTYSTZUJG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP 3.3331

PSA 117.87

MR 78.6689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.80564

PM7_Total_Energy_ev -3638.93235

PM7_Electronic_Energy_ev -23553.01848

PM7_Dipole_Debye 7.83862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 313.04

PM7_COSMO_Volue_cubic_ang 339.35

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.265312608094085

OPENEYE_Name 2-[4-(4-aminophenyl)sulfonylanilino]acetic acid

SMILES c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)NCC(=O)O

Canonical_SMILES OC(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N

InChI 1/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)/f/h17H

InChI_3D 1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,9,10,11,12,13,15,16,17,20,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/F:1,2,3,4,5,6,7,8,14,9,10,11,12,13,15,16,20,17,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:21.6/rA:35nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s9;s10s14;d13;;;s13;s11s12d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;-1.7321,8.0208,0;-.866,7.5208,0;0,-1,0;0,7.0208,0;-1.7321,9.0208,0;-1,3.0104,0;1,3.0104,0;-2.5981,7.5208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.616,7.9538,0;-1.116,7.0878,0;.433,-1.25,0;-.433,-1.25,0;.433,7.2708,0;-3.0311,7.7708,0;

Duplicates DB08926

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08926.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08926.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08926.sdf

Formula	C₁₄H₁₄N₂O₄S
MW	306.34
InChIKey	FKKUMFTYSTZUJG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	3.3331
PSA	117.87
MR	78.6689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.80564
PM7_Total_Energy_ev	-3638.93235
PM7_Electronic_Energy_ev	-23553.01848
PM7_Dipole_Debye	7.83862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	313.04
PM7_COSMO_Volue_cubic_ang	339.35
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.265312608094085
OPENEYE_Name	2-[4-(4-aminophenyl)sulfonylanilino]acetic acid
SMILES	c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)NCC(=O)O
Canonical_SMILES	OC(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
InChI	1/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)/f/h17H
InChI_3D	1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,9,10,11,12,13,15,16,17,20,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/F:1,2,3,4,5,6,7,8,14,9,10,11,12,13,15,16,20,17,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:21.6/rA:35nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s9;s10s14;d13;;;s13;s11s12d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;-1.7321,8.0208,0;-.866,7.5208,0;0,-1,0;0,7.0208,0;-1.7321,9.0208,0;-1,3.0104,0;1,3.0104,0;-2.5981,7.5208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.616,7.9538,0;-1.116,7.0878,0;.433,-1.25,0;-.433,-1.25,0;.433,7.2708,0;-3.0311,7.7708,0;
Duplicates	DB08926
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08926.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08926.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08926.sdf