CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31073_t0 (9103)

Formula C₁₂H₈N₄O₆S

MW 336.28

InChIKey UQNAFPHGVPVTAL-GVQKHLAHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP 2.1209

PSA 183.92

MR 80.9313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.75572

PM7_Total_Energy_ev -4271.40045

PM7_Electronic_Energy_ev -28979.90305

PM7_Dipole_Debye 6.11461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -2.417

PM7_COSMO_Area_square_ang 287.97

PM7_COSMO_Volue_cubic_ang 326.88

PM7_Electron_Affinity_ev 2.417

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -5.8965

PM7_Electronigativity_ev 5.8965

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 4.996222481678402

OPENEYE_Name 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide

SMILES c1cc2c(c(cc3c2[nH]c(=O)c(=O)[nH]3)[N+](=O)[O-])c(c1)S(=O)(=O)N

Canonical_SMILES O[N](=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2c1c(ccc2)S(=O)(=O)N

InChI 1/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)/f/h14-15H,13H2

InChI_3D 1S/C12H9N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H,19,20)(H2,13,21,22)

AuxInfo 1/1/N:1,2,3,4,5,7,9,10,6,8,11,12,15,13,14,16,18,19,17,20,21,22,23/E:(19,20)(21,22)/F:m/E:m/CRV:16.5,23.6/rA:31nCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHH/rB:d1;s1;;s2;s5;d4;d5s7;s4d6;d3s6;;s11;s7s11;s8s12;;s9;s16;d11;d12;d16;;;s10s15d21d22;s1;s2;s3;s4;s13;s14;s15;s15;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.0288,1.7326,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;2.0203,1.7335,0;.5098,.866,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;-.4781,2.605,0;1.1502,3.2519,0;.1502,3.2551,0;6.0414,-.0312,0;5.0292,-1.771,0;1.653,4.1163,0;-.8536,1.2415,0;.8854,2.2294,0;.0159,1.7355,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2806,2.1646,0;4.7889,1.2861,0;3.2694,-1.3293,0;-.9781,2.6085,0;-.2251,3.0362,0;

Duplicates ChEBI31073_t0;ChEBI31073_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31073_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31073_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31073_t0.sdf

Formula	C₁₂H₈N₄O₆S
MW	336.28
InChIKey	UQNAFPHGVPVTAL-GVQKHLAHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	2.1209
PSA	183.92
MR	80.9313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.75572
PM7_Total_Energy_ev	-4271.40045
PM7_Electronic_Energy_ev	-28979.90305
PM7_Dipole_Debye	6.11461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-2.417
PM7_COSMO_Area_square_ang	287.97
PM7_COSMO_Volue_cubic_ang	326.88
PM7_Electron_Affinity_ev	2.417
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-5.8965
PM7_Electronigativity_ev	5.8965
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	4.996222481678402
OPENEYE_Name	6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide
SMILES	c1cc2c(c(cc3c2[nH]c(=O)c(=O)[nH]3)[N+](=O)[O-])c(c1)S(=O)(=O)N
Canonical_SMILES	O[N](=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2c1c(ccc2)S(=O)(=O)N
InChI	1/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)/f/h14-15H,13H2
InChI_3D	1S/C12H9N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H,19,20)(H2,13,21,22)
AuxInfo	1/1/N:1,2,3,4,5,7,9,10,6,8,11,12,15,13,14,16,18,19,17,20,21,22,23/E:(19,20)(21,22)/F:m/E:m/CRV:16.5,23.6/rA:31nCCCCCCCCCCCCNNNN+O-OOOOOSHHHHHHHH/rB:d1;s1;;s2;s5;d4;d5s7;s4d6;d3s6;;s11;s7s11;s8s12;;s9;s16;d11;d12;d16;;;s10s15d21d22;s1;s2;s3;s4;s13;s14;s15;s15;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.0288,1.7326,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;2.0203,1.7335,0;.5098,.866,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;-.4781,2.605,0;1.1502,3.2519,0;.1502,3.2551,0;6.0414,-.0312,0;5.0292,-1.771,0;1.653,4.1163,0;-.8536,1.2415,0;.8854,2.2294,0;.0159,1.7355,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2806,2.1646,0;4.7889,1.2861,0;3.2694,-1.3293,0;-.9781,2.6085,0;-.2251,3.0362,0;
Duplicates	ChEBI31073_t0;ChEBI31073_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31073_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31073_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31073_t0.sdf