CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03442_t1 (3725)

Formula C₁₈H₁₃N₄O₉S₂

MW 493.44

InChIKey CKYHLFDDWMUMHB-DGOYCCCGNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.86

logP 4.551

PSA 225.31

MR 113.617

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.51035

PM7_Total_Energy_ev -6140.95505

PM7_Electronic_Energy_ev -46844.20985

PM7_Dipole_Debye 12.8864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.596

PM7_LUMO_Energy_ev 5.788

PM7_COSMO_Area_square_ang 433.82

PM7_COSMO_Volue_cubic_ang 493.79

PM7_Electron_Affinity_ev -5.788

PM7_Ionization_Energy_ev 1.596

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev 2.096

PM7_Electronigativity_ev -2.096

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 0.594964247020585

OPENEYE_Name 2-[(~{E})-[5-methyl-2-(2-methyl-4-sulfonato-phenyl)-3-oxo-1~{H}-pyrazol-4-yl]azo]-4-sulfonato-benzoate

SMILES c1cc(cc(c1C(=O)[O-])N=Nc2c([nH]n(c2=O)c3ccc(cc3C)S(=O)(=O)[O-])C)S(=O)(=O)[O-]

Canonical_SMILES OC(=O)c1ccc(cc1/N=N/c1c(C)[nH]n(c1=O)c1ccc(cc1C)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/p-3/fC18H13N4O9S2/q-3

InChI_3D 1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+

AuxInfo 1/1/N:17,18,3,4,1,2,5,6,8,14,12,13,7,9,11,10,15,16,20,21,19,22,28,23,29,24,25,30,26,27,31,32,33/E:(24,25)(26,27,28)(29,30,31)/F:m/E:m/CRV:32.6,33.6/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOOOOOO-O-O-SSHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5;s6d7;;s2d8;s4d5;s3d6;d10;s10;s7;s8;s14;s14;s9;s10w20;s11s15s19;d16;;;;;d15;s16;;;s12d24d25s30;s13d26d27s31;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;/rC:-.9533,-4.2561,0;1.366,3.0414,0;-1.953,-4.1512,0;1.3645,4.0466,0;-.3705,4.044,0;-1.7719,-2.4256,0;-.3679,-3.4453,0;-.369,3.0388,0;-.7722,-2.5306,0;;.4993,2.5426,0;.4962,4.553,0;-2.3673,-3.2354,0;1.0015,0,0;-.3065,.9518,0;.6266,-3.5497,0;-1.2335,2.5362,0;1.5883,-.8097,0;1.3133,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;.5008,1.5426,0;1.0335,-4.4631,0;1.4947,5.5545,0;-.5053,5.5515,0;-3.4663,-4.1255,0;-3.2575,-2.1365,0;-1.2577,1.2604,0;1.2143,-2.7406,0;.4931,6.553,0;-4.3564,-3.0266,0;.4947,5.553,0;-3.3619,-3.131,0;-.7492,-4.7125,0;1.799,2.7915,0;-2.2456,-4.5566,0;1.7978,4.296,0;-.8047,4.292,0;-1.9739,-1.9683,0;-1.4848,2.9685,0;-.9822,2.1039,0;-1.6658,2.2849,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;

Duplicates DB03442_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t1.sdf

Formula	C₁₈H₁₃N₄O₉S₂
MW	493.44
InChIKey	CKYHLFDDWMUMHB-DGOYCCCGNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.86
logP	4.551
PSA	225.31
MR	113.617
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.51035
PM7_Total_Energy_ev	-6140.95505
PM7_Electronic_Energy_ev	-46844.20985
PM7_Dipole_Debye	12.8864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.596
PM7_LUMO_Energy_ev	5.788
PM7_COSMO_Area_square_ang	433.82
PM7_COSMO_Volue_cubic_ang	493.79
PM7_Electron_Affinity_ev	-5.788
PM7_Ionization_Energy_ev	1.596
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	2.096
PM7_Electronigativity_ev	-2.096
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	0.594964247020585
OPENEYE_Name	2-[(~{E})-[5-methyl-2-(2-methyl-4-sulfonato-phenyl)-3-oxo-1~{H}-pyrazol-4-yl]azo]-4-sulfonato-benzoate
SMILES	c1cc(cc(c1C(=O)[O-])N=Nc2c([nH]n(c2=O)c3ccc(cc3C)S(=O)(=O)[O-])C)S(=O)(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc(cc1/N=N/c1c(C)[nH]n(c1=O)c1ccc(cc1C)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/p-3/fC18H13N4O9S2/q-3
InChI_3D	1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
AuxInfo	1/1/N:17,18,3,4,1,2,5,6,8,14,12,13,7,9,11,10,15,16,20,21,19,22,28,23,29,24,25,30,26,27,31,32,33/E:(24,25)(26,27,28)(29,30,31)/F:m/E:m/CRV:32.6,33.6/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOOOOOO-O-O-SSHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5;s6d7;;s2d8;s4d5;s3d6;d10;s10;s7;s8;s14;s14;s9;s10w20;s11s15s19;d16;;;;;d15;s16;;;s12d24d25s30;s13d26d27s31;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;/rC:-.9533,-4.2561,0;1.366,3.0414,0;-1.953,-4.1512,0;1.3645,4.0466,0;-.3705,4.044,0;-1.7719,-2.4256,0;-.3679,-3.4453,0;-.369,3.0388,0;-.7722,-2.5306,0;;.4993,2.5426,0;.4962,4.553,0;-2.3673,-3.2354,0;1.0015,0,0;-.3065,.9518,0;.6266,-3.5497,0;-1.2335,2.5362,0;1.5883,-.8097,0;1.3133,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;.5008,1.5426,0;1.0335,-4.4631,0;1.4947,5.5545,0;-.5053,5.5515,0;-3.4663,-4.1255,0;-3.2575,-2.1365,0;-1.2577,1.2604,0;1.2143,-2.7406,0;.4931,6.553,0;-4.3564,-3.0266,0;.4947,5.553,0;-3.3619,-3.131,0;-.7492,-4.7125,0;1.799,2.7915,0;-2.2456,-4.5566,0;1.7978,4.296,0;-.8047,4.292,0;-1.9739,-1.9683,0;-1.4848,2.9685,0;-.9822,2.1039,0;-1.6658,2.2849,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;
Duplicates	DB03442_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t1.sdf