CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04588 (4897)

Formula C₁₇H₁₅ClN₄O₅S

MW 422.84

InChIKey OOHYJGNSESWEFT-GZCIVNNFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 3.8907

PSA 166.78

MR 101.557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.69091

PM7_Total_Energy_ev -4954.7702

PM7_Electronic_Energy_ev -40297.73364

PM7_Dipole_Debye 6.69257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 345.63

PM7_COSMO_Volue_cubic_ang 448.02

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 3.2345622211786806

OPENEYE_Name 5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-[(4-sulfamoylphenyl)methyl]-1~{H}-pyrazole-4-carboxamide

SMILES c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N

Canonical_SMILES O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)NCc1ccc(cc1)S(=O)(=O)N

InChI 1/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)/f/h20,22H,19H2

InChI_3D 1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,17,7,10,13,8,9,14,11,12,15,16,28,20,21,18,19,25,26,22,23,24,27/E:(1,2)(3,4)(26,27)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCNNNNOOOOOSClHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s7;s1d2;d6s8;s6;s3d4;s5d12;s8d9;s9;s10;d7;s15s18;;s16s17;d16;;;s11;s12;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s19;s20;s20;s21;s25;s26;/rC:-3.389,1.2287,0;-1.8031,1.9323,0;-3.7967,2.1475,0;-2.2107,2.8511,0;1.6198,-2.3354,0;3.6136,-2.1223,0;-.3065,.9518,0;2.0284,-1.417,0;;-2.3943,1.1257,0;3.0232,-1.3151,0;3.205,-3.0407,0;-3.2096,2.9634,0;2.206,-3.1519,0;1.0015,0,0;-.5888,-.8082,0;-1.9888,.2117,0;.5008,1.5426,0;1.3133,.9518,0;-4.0207,4.7916,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-4.5292,3.4719,0;-2.7011,4.283,0;3.4298,-.4015,0;3.7953,-3.8479,0;-3.6151,3.8775,0;1.7995,-4.0656,0;-3.6829,.8241,0;-1.306,1.8787,0;-4.294,2.199,0;-1.9151,3.2544,0;1.1224,-2.3863,0;4.1108,-2.0692,0;-.7821,1.1061,0;-1.5317,.4144,0;-2.4458,.0089,0;1.789,1.1056,0;-4.5179,4.8445,0;-3.7262,5.1957,0;-1.8777,-1.1065,0;3.1358,.0029,0;4.2924,-3.794,0;

Duplicates DB04588

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04588.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04588.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04588.sdf

Formula	C₁₇H₁₅ClN₄O₅S
MW	422.84
InChIKey	OOHYJGNSESWEFT-GZCIVNNFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	3.8907
PSA	166.78
MR	101.557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.69091
PM7_Total_Energy_ev	-4954.7702
PM7_Electronic_Energy_ev	-40297.73364
PM7_Dipole_Debye	6.69257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	345.63
PM7_COSMO_Volue_cubic_ang	448.02
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	3.2345622211786806
OPENEYE_Name	5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-[(4-sulfamoylphenyl)methyl]-1~{H}-pyrazole-4-carboxamide
SMILES	c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N
Canonical_SMILES	O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)NCc1ccc(cc1)S(=O)(=O)N
InChI	1/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)/f/h20,22H,19H2
InChI_3D	1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,17,7,10,13,8,9,14,11,12,15,16,28,20,21,18,19,25,26,22,23,24,27/E:(1,2)(3,4)(26,27)/F:m/E:m/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCNNNNOOOOOSClHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s7;s1d2;d6s8;s6;s3d4;s5d12;s8d9;s9;s10;d7;s15s18;;s16s17;d16;;;s11;s12;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s19;s20;s20;s21;s25;s26;/rC:-3.389,1.2287,0;-1.8031,1.9323,0;-3.7967,2.1475,0;-2.2107,2.8511,0;1.6198,-2.3354,0;3.6136,-2.1223,0;-.3065,.9518,0;2.0284,-1.417,0;;-2.3943,1.1257,0;3.0232,-1.3151,0;3.205,-3.0407,0;-3.2096,2.9634,0;2.206,-3.1519,0;1.0015,0,0;-.5888,-.8082,0;-1.9888,.2117,0;.5008,1.5426,0;1.3133,.9518,0;-4.0207,4.7916,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-4.5292,3.4719,0;-2.7011,4.283,0;3.4298,-.4015,0;3.7953,-3.8479,0;-3.6151,3.8775,0;1.7995,-4.0656,0;-3.6829,.8241,0;-1.306,1.8787,0;-4.294,2.199,0;-1.9151,3.2544,0;1.1224,-2.3863,0;4.1108,-2.0692,0;-.7821,1.1061,0;-1.5317,.4144,0;-2.4458,.0089,0;1.789,1.1056,0;-4.5179,4.8445,0;-3.7262,5.1957,0;-1.8777,-1.1065,0;3.1358,.0029,0;4.2924,-3.794,0;
Duplicates	DB04588
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04588.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04588.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04588.sdf