CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15951_m3_t0 (12677)

Formula C₁₈H₁₀N₄O₆S₂

MW 442.42

InChIKey VZRLPMQMLUKSEV-VEUFFNNYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.78

logP 4.9628

PSA 182.86

MR 109.289

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.70675

PM7_Total_Energy_ev -5218.05362

PM7_Electronic_Energy_ev -37592.94293

PM7_Dipole_Debye 0.16253

PM7_Point_Group C2

PM7_HOMO_Energy_ev -3.697

PM7_LUMO_Energy_ev 2.785

PM7_COSMO_Area_square_ang 385.28

PM7_COSMO_Volue_cubic_ang 431.08

PM7_Electron_Affinity_ev -2.785

PM7_Ionization_Energy_ev 3.697

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -0.456

PM7_Electronigativity_ev 0.456

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 0.03207898796667695

OPENEYE_Name 5,12-dihydroquinoxalino[3,2-b]phenazine-2,9-disulfonate

SMILES c1cc(cc2c1Nc3cc4=Nc5cc(ccc5Nc4cc3=N2)S(=O)(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)c1ccc2c(c1)nc1c([nH]2)cc2c(c1)[nH]c1c(n2)cc(cc1)S(=O)(=O)O

InChI 1/C18H12N4O6S2/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16/h1-8,19-20H,(H,23,24,25)(H,26,27,28)/p-2/fC18H10N4O6S2/q-2

InChI_3D 1S/C18H12N4O6S2/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16/h1-8,19-20H,(H,23,24,25)(H,26,27,28)

AuxInfo 1/1/N:3,4,1,2,5,6,13,14,11,12,9,10,7,8,15,16,17,18,21,22,19,20,23,25,26,24,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26,27,28)(29,30)/gE:(1,2)/F:m/E:m/CRV:29.6,30.6/rA:40nCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOSSHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;d13;d14;s14s15;s13s16;s7d17;s8d18;s9s15;s10s16;;;;;;;s11s23d25d26;s12s24d27d28;s1;s2;s3;s4;s5;s6;s13;s14;s21;s22;/rC:.8679,1.5134,0;7.8204,-.5171,0;0,1.0056,0;8.6985,-.0191,0;.8679,-.4978,0;7.8306,1.5033,0;1.7371,0,0;6.958,.9998,0;1.7357,1.0056,0;6.953,-.0104,0;;8.7036,.991,0;4.3414,1.5149,0;4.3422,-.5012,0;3.4734,1.0078,0;5.2104,0,0;3.4738,-.0003,0;5.2154,1.0084,0;2.6037,-.4989,0;6.0865,1.5111,0;2.6012,1.5123,0;6.0765,-.5057,0;-1.7306,-1.0025,0;10.4417,1.9805,0;-.3641,-1.3665,0;-1.3665,.3641,0;9.0779,2.3548,0;10.0674,.6167,0;-.8653,-.5012,0;9.5726,1.4857,0;.8679,2.0134,0;7.8172,-1.0171,0;-.4337,1.2543,0;9.1299,-.2719,0;.8677,-.9978,0;7.8324,2.0033,0;4.3405,2.0149,0;4.3423,-1.0012,0;2.5999,2.0123,0;6.073,-1.0057,0;

Duplicates DB15951_m3_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t0.sdf

Formula	C₁₈H₁₀N₄O₆S₂
MW	442.42
InChIKey	VZRLPMQMLUKSEV-VEUFFNNYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.78
logP	4.9628
PSA	182.86
MR	109.289
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.70675
PM7_Total_Energy_ev	-5218.05362
PM7_Electronic_Energy_ev	-37592.94293
PM7_Dipole_Debye	0.16253
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-3.697
PM7_LUMO_Energy_ev	2.785
PM7_COSMO_Area_square_ang	385.28
PM7_COSMO_Volue_cubic_ang	431.08
PM7_Electron_Affinity_ev	-2.785
PM7_Ionization_Energy_ev	3.697
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-0.456
PM7_Electronigativity_ev	0.456
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	0.03207898796667695
OPENEYE_Name	5,12-dihydroquinoxalino[3,2-b]phenazine-2,9-disulfonate
SMILES	c1cc(cc2c1Nc3cc4=Nc5cc(ccc5Nc4cc3=N2)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)c1ccc2c(c1)nc1c([nH]2)cc2c(c1)[nH]c1c(n2)cc(cc1)S(=O)(=O)O
InChI	1/C18H12N4O6S2/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16/h1-8,19-20H,(H,23,24,25)(H,26,27,28)/p-2/fC18H10N4O6S2/q-2
InChI_3D	1S/C18H12N4O6S2/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16/h1-8,19-20H,(H,23,24,25)(H,26,27,28)
AuxInfo	1/1/N:3,4,1,2,5,6,13,14,11,12,9,10,7,8,15,16,17,18,21,22,19,20,23,25,26,24,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26,27,28)(29,30)/gE:(1,2)/F:m/E:m/CRV:29.6,30.6/rA:40nCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOSSHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;d13;d14;s14s15;s13s16;s7d17;s8d18;s9s15;s10s16;;;;;;;s11s23d25d26;s12s24d27d28;s1;s2;s3;s4;s5;s6;s13;s14;s21;s22;/rC:.8679,1.5134,0;7.8204,-.5171,0;0,1.0056,0;8.6985,-.0191,0;.8679,-.4978,0;7.8306,1.5033,0;1.7371,0,0;6.958,.9998,0;1.7357,1.0056,0;6.953,-.0104,0;;8.7036,.991,0;4.3414,1.5149,0;4.3422,-.5012,0;3.4734,1.0078,0;5.2104,0,0;3.4738,-.0003,0;5.2154,1.0084,0;2.6037,-.4989,0;6.0865,1.5111,0;2.6012,1.5123,0;6.0765,-.5057,0;-1.7306,-1.0025,0;10.4417,1.9805,0;-.3641,-1.3665,0;-1.3665,.3641,0;9.0779,2.3548,0;10.0674,.6167,0;-.8653,-.5012,0;9.5726,1.4857,0;.8679,2.0134,0;7.8172,-1.0171,0;-.4337,1.2543,0;9.1299,-.2719,0;.8677,-.9978,0;7.8324,2.0033,0;4.3405,2.0149,0;4.3423,-1.0012,0;2.5999,2.0123,0;6.073,-1.0057,0;
Duplicates	DB15951_m3_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t0.sdf