CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04085 (4381)

Formula C₁₀H₈N₂O₅

MW 236.18

InChIKey UTRLJOWPWILGSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -1.3562

PSA 83.99

MR 60.515

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.94581

PM7_Total_Energy_ev -3182.66355

PM7_Electronic_Energy_ev -18054.97847

PM7_Dipole_Debye 0.29173

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.804

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 244.3

PM7_COSMO_Volue_cubic_ang 253.69

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 10.804

PM7_Energy_Gap_ev 9.166

PM7_Global_Hardness_ev 4.583

PM7_Global_Softness_ev 0.2181976871045167

PM7_Chemical_Potential_ev -6.221

PM7_Electronigativity_ev 6.221

PM7_Back_Donation_Energy_ev -1.14575

PM7_Electrophilicity_ev 4.222216997599825

OPENEYE_Name 1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione

SMILES C1=CC(=O)N(C1=O)COCN2C(=O)C=CC2=O

Canonical_SMILES O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O

InChI 1/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2

InChI_3D 1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,15,16,17/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)/rA:25nCCCCCCCCCCNNOOOOOHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;s5s6s9;s7s8s10;d5;d6;d7;d8;s9s10;s1;s2;s3;s4;s9;s9;s10;s10;/rC:;1.0015,0,0;.9955,7.0852,0;-.006,7.0852,0;-.3065,.9518,0;1.3133,.9518,0;1.302,6.1334,0;-.3178,6.1334,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;.4947,5.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2532,5.8248,0;-1.2693,5.8257,0;.4977,3.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.2899,7.4893,0;-.2994,7.4901,0;-.0007,2.5418,0;.9993,2.5434,0;.9962,4.5434,0;-.0038,4.5418,0;

Duplicates DB04085

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04085.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04085.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04085.sdf

Formula	C₁₀H₈N₂O₅
MW	236.18
InChIKey	UTRLJOWPWILGSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-1.3562
PSA	83.99
MR	60.515
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.94581
PM7_Total_Energy_ev	-3182.66355
PM7_Electronic_Energy_ev	-18054.97847
PM7_Dipole_Debye	0.29173
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.804
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	244.3
PM7_COSMO_Volue_cubic_ang	253.69
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	10.804
PM7_Energy_Gap_ev	9.166
PM7_Global_Hardness_ev	4.583
PM7_Global_Softness_ev	0.2181976871045167
PM7_Chemical_Potential_ev	-6.221
PM7_Electronigativity_ev	6.221
PM7_Back_Donation_Energy_ev	-1.14575
PM7_Electrophilicity_ev	4.222216997599825
OPENEYE_Name	1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione
SMILES	C1=CC(=O)N(C1=O)COCN2C(=O)C=CC2=O
Canonical_SMILES	O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O
InChI	1/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
InChI_3D	1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,15,16,17/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)/rA:25nCCCCCCCCCCNNOOOOOHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;s5s6s9;s7s8s10;d5;d6;d7;d8;s9s10;s1;s2;s3;s4;s9;s9;s10;s10;/rC:;1.0015,0,0;.9955,7.0852,0;-.006,7.0852,0;-.3065,.9518,0;1.3133,.9518,0;1.302,6.1334,0;-.3178,6.1334,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;.4947,5.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2532,5.8248,0;-1.2693,5.8257,0;.4977,3.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.2899,7.4893,0;-.2994,7.4901,0;-.0007,2.5418,0;.9993,2.5434,0;.9962,4.5434,0;-.0038,4.5418,0;
Duplicates	DB04085
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04085.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04085.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04085.sdf