CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03759_t0 (4043)

Formula C₈H₄N₄O₆

MW 252.14

InChIKey RWVIMCIPOAXUDG-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP 0.862

PSA 165.04

MR 59.6724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.64109

PM7_Total_Energy_ev -3546.90348

PM7_Electronic_Energy_ev -19864.44837

PM7_Dipole_Debye 2.58512

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -2.448

PM7_COSMO_Area_square_ang 230.66

PM7_COSMO_Volue_cubic_ang 243.13

PM7_Electron_Affinity_ev 2.448

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -6.342

PM7_Electronigativity_ev 6.342

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 5.164479198767334

OPENEYE_Name 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione

SMILES c1c2c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[nH]c(=O)c(=O)[nH]2

Canonical_SMILES O[N](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N](=O)O

InChI 1/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)/f/h9-10H

InChI_3D 1S/C8H6N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,17,14,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:m/E:m/CRV:11.5,12.5/rA:22nCCCCCCCCNNN+N+O-O-OOOOHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s3s7;s4s8;s5;s6;s11;s12;d7;d8;d11;d12;s1;s2;s9;s10;/rC:.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;-.8653,-1.5069,0;-1.732,-.005,0;-.8639,-2.5069,0;4.3394,.5024,0;4.3408,-1.5036,0;-.8704,1.4975,0;-1.732,-1.0082,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;2.6037,-2.0046,0;

Duplicates DB03759_t0;DB03759_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03759_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03759_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03759_t0.sdf

Formula	C₈H₄N₄O₆
MW	252.14
InChIKey	RWVIMCIPOAXUDG-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	0.862
PSA	165.04
MR	59.6724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.64109
PM7_Total_Energy_ev	-3546.90348
PM7_Electronic_Energy_ev	-19864.44837
PM7_Dipole_Debye	2.58512
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-2.448
PM7_COSMO_Area_square_ang	230.66
PM7_COSMO_Volue_cubic_ang	243.13
PM7_Electron_Affinity_ev	2.448
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-6.342
PM7_Electronigativity_ev	6.342
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	5.164479198767334
OPENEYE_Name	6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
SMILES	c1c2c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	O[N](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N](=O)O
InChI	1/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)/f/h9-10H
InChI_3D	1S/C8H6N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,17,14,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:m/E:m/CRV:11.5,12.5/rA:22nCCCCCCCCNNN+N+O-O-OOOOHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s3s7;s4s8;s5;s6;s11;s12;d7;d8;d11;d12;s1;s2;s9;s10;/rC:.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;-.8653,-1.5069,0;-1.732,-.005,0;-.8639,-2.5069,0;4.3394,.5024,0;4.3408,-1.5036,0;-.8704,1.4975,0;-1.732,-1.0082,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;2.6037,-2.0046,0;
Duplicates	DB03759_t0;DB03759_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03759_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03759_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03759_t0.sdf