CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04698 (5021)

Formula C₁₄H₉N₅O₄S

MW 343.32

InChIKey HJWYZPGYPZNDTN-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.4139

PSA 139.22

MR 84.8394

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.58203

PM7_Total_Energy_ev -4126.96294

PM7_Electronic_Energy_ev -28787.61752

PM7_Dipole_Debye 7.21628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 308.49

PM7_COSMO_Volue_cubic_ang 343.43

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.3985

PM7_Electronigativity_ev 5.3985

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 3.417024533943018

OPENEYE_Name 9-oxo-~{N}-(2~{H}-tetrazol-5-yl)xanthene-2-sulfonamide

SMILES c1ccc2c(c1)c(=O)c3cc(ccc3o2)S(=O)(=O)Nc4nn[nH]n4

Canonical_SMILES O=c1c2cc(ccc2oc2c1cccc2)S(=O)(=O)Nc1n[nH]nn1

InChI 1/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)/f/h17-18H

InChI_3D 1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,14,13,15,16,19,17,18,20,21,22,23,24/E:(15,16)(18,19)(21,22)/F:1,2,3,4,6,5,7,12,8,9,10,11,14,13,16,15,19,18,17,20,21,22,23,24/E:(21,22)/CRV:24.6/rA:33nCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8s9;s13;d13;d15;s16s17;s13;d14;;;s10s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s18;s19;/rC:-7.5365,-2.1231,0;-7.3263,-3.1066,0;-6.7939,-1.445,0;-6.3736,-3.4118,0;-2.9753,-2.6891,0;-2.2258,-2.0161,0;-3.3974,-.7175,0;-5.8391,-1.7603,0;-4.1402,-1.395,0;-5.6276,-2.7435,0;-3.9292,-2.3807,0;-2.4369,-1.0303,0;;-5.0987,-1.0839,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;-5.3103,-.1066,0;-2.3635,.382,0;-1.0246,-1.1037,0;-4.6758,-3.0503,0;-1.694,-.3609,0;-8.0127,-1.9705,0;-7.697,-3.4421,0;-6.8985,-.9561,0;-6.2693,-3.9008,0;-2.8713,-3.1781,0;-1.7503,-2.1705,0;-3.5027,-.2288,0;2.0955,.1538,0;-1.0554,.7976,0;

Duplicates DB04698

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04698.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04698.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04698.sdf

Formula	C₁₄H₉N₅O₄S
MW	343.32
InChIKey	HJWYZPGYPZNDTN-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.4139
PSA	139.22
MR	84.8394
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.58203
PM7_Total_Energy_ev	-4126.96294
PM7_Electronic_Energy_ev	-28787.61752
PM7_Dipole_Debye	7.21628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	308.49
PM7_COSMO_Volue_cubic_ang	343.43
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.3985
PM7_Electronigativity_ev	5.3985
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	3.417024533943018
OPENEYE_Name	9-oxo-~{N}-(2~{H}-tetrazol-5-yl)xanthene-2-sulfonamide
SMILES	c1ccc2c(c1)c(=O)c3cc(ccc3o2)S(=O)(=O)Nc4nn[nH]n4
Canonical_SMILES	O=c1c2cc(ccc2oc2c1cccc2)S(=O)(=O)Nc1n[nH]nn1
InChI	1/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)/f/h17-18H
InChI_3D	1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,14,13,15,16,19,17,18,20,21,22,23,24/E:(15,16)(18,19)(21,22)/F:1,2,3,4,6,5,7,12,8,9,10,11,14,13,16,15,19,18,17,20,21,22,23,24/E:(21,22)/CRV:24.6/rA:33nCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8s9;s13;d13;d15;s16s17;s13;d14;;;s10s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s18;s19;/rC:-7.5365,-2.1231,0;-7.3263,-3.1066,0;-6.7939,-1.445,0;-6.3736,-3.4118,0;-2.9753,-2.6891,0;-2.2258,-2.0161,0;-3.3974,-.7175,0;-5.8391,-1.7603,0;-4.1402,-1.395,0;-5.6276,-2.7435,0;-3.9292,-2.3807,0;-2.4369,-1.0303,0;;-5.0987,-1.0839,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;-5.3103,-.1066,0;-2.3635,.382,0;-1.0246,-1.1037,0;-4.6758,-3.0503,0;-1.694,-.3609,0;-8.0127,-1.9705,0;-7.697,-3.4421,0;-6.8985,-.9561,0;-6.2693,-3.9008,0;-2.8713,-3.1781,0;-1.7503,-2.1705,0;-3.5027,-.2288,0;2.0955,.1538,0;-1.0554,.7976,0;
Duplicates	DB04698
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04698.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04698.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04698.sdf