CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198384 (2541306)

Formula C₁₆H₁₅N₃O₈S

MW 409.37

InChIKey NSIJUYYVWOVASL-VYQBDFBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.69

logP 2.0354

PSA 191.37

MR 94.715

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.55304

PM7_Total_Energy_ev -5265.91348

PM7_Electronic_Energy_ev -41673.03837

PM7_Dipole_Debye 6.79049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.92

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 336.22

PM7_COSMO_Volue_cubic_ang 439.13

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.92

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -5.6025

PM7_Electronigativity_ev 5.6025

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 3.6349746670526923

OPENEYE_Name 5-[[6-(2-carboxyethylcarbamoyl)-3-pyridyl]sulfamoyl]-2-hydroxy-benzoic acid

SMILES c1cc(ncc1NS(=O)(=O)c2ccc(c(c2)C(=O)O)O)C(=O)NCCC(=O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cn1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)O

InChI 1/C16H15N3O8S/c20-13-4-2-10(7-11(13)16(24)25)28(26,27)19-9-1-3-12(18-8-9)15(23)17-6-5-14(21)22/h1-4,7-8,19-20H,5-6H2,(H,17,23)(H,21,22)(H,24,25)/f/h17,21,24H

InChI_3D 1S/C16H15N3O8S/c20-13-4-2-10(7-11(13)16(24)25)28(26,27)19-9-1-3-12(18-8-9)15(23)17-6-5-14(21)22/h1-4,7-8,19-20H,5-6H2,(H,17,23)(H,21,22)(H,24,25)

AuxInfo 1/1/N:1,3,4,2,15,16,5,6,8,10,7,11,9,14,13,12,19,17,18,25,22,27,21,20,26,23,24,28/E:(21,22)(24,25)(26,27)/F:1,3,4,2,15,16,5,6,8,10,7,11,9,14,13,12,19,17,18,25,27,22,21,26,20,23,24,28/E:(26,27)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d7;s3d5;s4;s7;s11;;s14;s15;s6d11;s8;s13s16;d12;d13;d14;;;s9;s12;s14;s10s18d23d24;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s18;s19;s25;s26;s27;/rC:;5.8592,.6204,0;4.988,.1191,0;-.8675,.4975,0;4.1227,1.6229,0;.8675,1.5027,0;4.9939,2.1242,0;.8675,.4975,0;5.8578,1.6205,0;4.1153,.6178,0;-.8675,1.5027,0;4.9968,3.1242,0;-1.735,2.0001,0;-5.202,2.9899,0;-4.3345,2.4925,0;-3.467,1.995,0;0,2.0104,0;2.3818,-.3797,0;-2.5995,1.4976,0;5.8643,3.6217,0;-1.7379,3.0001,0;-5.205,3.9899,0;3.7473,-.7477,0;2.7498,.9858,0;6.7245,2.1192,0;4.1323,3.6268,0;-6.0666,2.4874,0;3.2485,.119,0;0,-.5,0;6.2923,.3704,0;4.9887,-.3809,0;-1.3001,.2469,0;3.6908,1.8748,0;1.3012,1.7514,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-3.2183,2.4288,0;-3.7158,1.5613,0;2.381,-.8797,0;-2.5981,.9976,0;6.7253,2.6192,0;4.1337,4.1267,0;-6.5003,2.7361,0;

Duplicates CHEMBL5198384

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198384.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198384.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198384.sdf

Formula	C₁₆H₁₅N₃O₈S
MW	409.37
InChIKey	NSIJUYYVWOVASL-VYQBDFBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.69
logP	2.0354
PSA	191.37
MR	94.715
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.55304
PM7_Total_Energy_ev	-5265.91348
PM7_Electronic_Energy_ev	-41673.03837
PM7_Dipole_Debye	6.79049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.92
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	336.22
PM7_COSMO_Volue_cubic_ang	439.13
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.92
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-5.6025
PM7_Electronigativity_ev	5.6025
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	3.6349746670526923
OPENEYE_Name	5-[[6-(2-carboxyethylcarbamoyl)-3-pyridyl]sulfamoyl]-2-hydroxy-benzoic acid
SMILES	c1cc(ncc1NS(=O)(=O)c2ccc(c(c2)C(=O)O)O)C(=O)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cn1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)O
InChI	1/C16H15N3O8S/c20-13-4-2-10(7-11(13)16(24)25)28(26,27)19-9-1-3-12(18-8-9)15(23)17-6-5-14(21)22/h1-4,7-8,19-20H,5-6H2,(H,17,23)(H,21,22)(H,24,25)/f/h17,21,24H
InChI_3D	1S/C16H15N3O8S/c20-13-4-2-10(7-11(13)16(24)25)28(26,27)19-9-1-3-12(18-8-9)15(23)17-6-5-14(21)22/h1-4,7-8,19-20H,5-6H2,(H,17,23)(H,21,22)(H,24,25)
AuxInfo	1/1/N:1,3,4,2,15,16,5,6,8,10,7,11,9,14,13,12,19,17,18,25,22,27,21,20,26,23,24,28/E:(21,22)(24,25)(26,27)/F:1,3,4,2,15,16,5,6,8,10,7,11,9,14,13,12,19,17,18,25,27,22,21,26,20,23,24,28/E:(26,27)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d7;s3d5;s4;s7;s11;;s14;s15;s6d11;s8;s13s16;d12;d13;d14;;;s9;s12;s14;s10s18d23d24;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s18;s19;s25;s26;s27;/rC:;5.8592,.6204,0;4.988,.1191,0;-.8675,.4975,0;4.1227,1.6229,0;.8675,1.5027,0;4.9939,2.1242,0;.8675,.4975,0;5.8578,1.6205,0;4.1153,.6178,0;-.8675,1.5027,0;4.9968,3.1242,0;-1.735,2.0001,0;-5.202,2.9899,0;-4.3345,2.4925,0;-3.467,1.995,0;0,2.0104,0;2.3818,-.3797,0;-2.5995,1.4976,0;5.8643,3.6217,0;-1.7379,3.0001,0;-5.205,3.9899,0;3.7473,-.7477,0;2.7498,.9858,0;6.7245,2.1192,0;4.1323,3.6268,0;-6.0666,2.4874,0;3.2485,.119,0;0,-.5,0;6.2923,.3704,0;4.9887,-.3809,0;-1.3001,.2469,0;3.6908,1.8748,0;1.3012,1.7514,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-3.2183,2.4288,0;-3.7158,1.5613,0;2.381,-.8797,0;-2.5981,.9976,0;6.7253,2.6192,0;4.1337,4.1267,0;-6.5003,2.7361,0;
Duplicates	CHEMBL5198384
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198384.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198384.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198384.sdf