CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15951_m3_t1 (12678)

Formula C₁₈H₁₀N₄O₆S₂

MW 442.42

InChIKey NSKLSNIHKLDUAI-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 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP 4.9628

PSA 182.86

MR 109.289

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.51148

PM7_Total_Energy_ev -5218.00023

PM7_Electronic_Energy_ev -37704.34002

PM7_Dipole_Debye 2.80349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.638

PM7_LUMO_Energy_ev 2.404

PM7_COSMO_Area_square_ang 383.7

PM7_COSMO_Volue_cubic_ang 428.42

PM7_Electron_Affinity_ev -2.404

PM7_Ionization_Energy_ev 3.638

PM7_Energy_Gap_ev 6.042

PM7_Global_Hardness_ev 3.021

PM7_Global_Softness_ev 0.3310162197947699

PM7_Chemical_Potential_ev -0.617

PM7_Electronigativity_ev 0.617

PM7_Back_Donation_Energy_ev -0.75525

PM7_Electrophilicity_ev 0.06300711684872559

OPENEYE_Name 5,14-dihydroquinoxalino[3,2-b]phenazine-2,9-disulfonate

SMILES c1cc(cc2c1nc3cc4c(cc3n2)Nc5ccc(cc5N4)S(=O)(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)c1ccc2c(c1)nc1c(n2)cc2c(c1)[nH]c1c([nH]2)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/h1-8,19,21H,(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/h1-8,19,21H,(H,23,24,25)(H,26,27,28)

AuxInfo 1/1/N:4,3,2,1,6,5,14,13,12,11,10,9,8,7,16,15,18,17,22,21,20,19,24,27,28,23,25,26,30,29/E:(23,24,25)(26,27,28)/F:m/E:m/CRV:29.6,30.6/rA:40nCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOSSHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;s13;d14;s14s15;d13s16;s7d17;s8s18;s9d15;s10s16;;;;;;;s11s23d25d26;s12s24d27d28;s1;s2;s3;s4;s5;s6;s13;s14;s20;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;6.0883,2.0111,0;6.073,-1.0057,0;

Duplicates DB15951_m3_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t1.sdf

Formula	C₁₈H₁₀N₄O₆S₂
MW	442.42
InChIKey	NSKLSNIHKLDUAI-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	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	4.9628
PSA	182.86
MR	109.289
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.51148
PM7_Total_Energy_ev	-5218.00023
PM7_Electronic_Energy_ev	-37704.34002
PM7_Dipole_Debye	2.80349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.638
PM7_LUMO_Energy_ev	2.404
PM7_COSMO_Area_square_ang	383.7
PM7_COSMO_Volue_cubic_ang	428.42
PM7_Electron_Affinity_ev	-2.404
PM7_Ionization_Energy_ev	3.638
PM7_Energy_Gap_ev	6.042
PM7_Global_Hardness_ev	3.021
PM7_Global_Softness_ev	0.3310162197947699
PM7_Chemical_Potential_ev	-0.617
PM7_Electronigativity_ev	0.617
PM7_Back_Donation_Energy_ev	-0.75525
PM7_Electrophilicity_ev	0.06300711684872559
OPENEYE_Name	5,14-dihydroquinoxalino[3,2-b]phenazine-2,9-disulfonate
SMILES	c1cc(cc2c1nc3cc4c(cc3n2)Nc5ccc(cc5N4)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)c1ccc2c(c1)nc1c(n2)cc2c(c1)[nH]c1c([nH]2)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/h1-8,19,21H,(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/h1-8,19,21H,(H,23,24,25)(H,26,27,28)
AuxInfo	1/1/N:4,3,2,1,6,5,14,13,12,11,10,9,8,7,16,15,18,17,22,21,20,19,24,27,28,23,25,26,30,29/E:(23,24,25)(26,27,28)/F:m/E:m/CRV:29.6,30.6/rA:40nCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOSSHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;s13;d14;s14s15;d13s16;s7d17;s8s18;s9d15;s10s16;;;;;;;s11s23d25d26;s12s24d27d28;s1;s2;s3;s4;s5;s6;s13;s14;s20;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;6.0883,2.0111,0;6.073,-1.0057,0;
Duplicates	DB15951_m3_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15951_m3_t1.sdf