CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15659_t0 (5064)

Formula C₁₁H₈N₂O₅

MW 248.19

InChIKey LYAHJFZLDZDIOH-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 2.9216

PSA 119.03

MR 61.2999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.34235

PM7_Total_Energy_ev -3302.56682

PM7_Electronic_Energy_ev -19542.02887

PM7_Dipole_Debye 2.58961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -1.949

PM7_COSMO_Area_square_ang 248.43

PM7_COSMO_Volue_cubic_ang 269.38

PM7_Electron_Affinity_ev 1.949

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -5.681

PM7_Electronigativity_ev 5.681

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 4.323922963558414

OPENEYE_Name (~{E})-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide

SMILES c1cc(oc1)C(=Cc2ccc(o2)[N+](=O)[O-])C(=O)N

Canonical_SMILES NC(=O)/C(=C/c1ccc(o1)[N](=O)O)/c1ccco1

InChI 1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/f/h12H2

InChI_3D 1S/C11H9N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)(H,15,16)/b8-6+

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,15,14,16,17,18/E:(15,16)/F:m/E:m/CRV:13.5/rA:26nCCCCCCCCCCCNN+O-OOOOHHHHHHHH/rB:s1;;s3;d1;d3;d2;d4;s6;s7w9;s10;s11;s8;s13;d11;d13;s5s7;s6s8;s1;s2;s3;s4;s5;s9;s12;s12;/rC:;1.0015,0,0;1.8408,3.9015,0;.9266,4.3105,0;-.3065,.9518,0;1.7319,2.9075,0;1.3133,.9518,0;.2533,3.569,0;2.4741,2.2373,0;2.2648,1.2595,0;3.007,.5893,0;2.7977,-.3885,0;-.7409,3.6767,0;-1.3313,2.8696,0;3.9585,.897,0;-1.1447,4.5916,0;.5008,1.5426,0;.7537,2.6979,0;-.2944,-.4041,0;1.2949,-.4049,0;2.2746,4.1501,0;.8241,4.7999,0;-.7821,1.1061,0;2.9498,2.3912,0;2.322,-.5424,0;3.1688,-.7236,0;

Duplicates ChEBI15659_t0;ChEBI15659_t1;ChEBI15660_t0;ChEBI15660_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15659_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15659_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15659_t0.sdf

Formula	C₁₁H₈N₂O₅
MW	248.19
InChIKey	LYAHJFZLDZDIOH-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	2.9216
PSA	119.03
MR	61.2999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.34235
PM7_Total_Energy_ev	-3302.56682
PM7_Electronic_Energy_ev	-19542.02887
PM7_Dipole_Debye	2.58961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-1.949
PM7_COSMO_Area_square_ang	248.43
PM7_COSMO_Volue_cubic_ang	269.38
PM7_Electron_Affinity_ev	1.949
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-5.681
PM7_Electronigativity_ev	5.681
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	4.323922963558414
OPENEYE_Name	(~{E})-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide
SMILES	c1cc(oc1)C(=Cc2ccc(o2)[N+](=O)[O-])C(=O)N
Canonical_SMILES	NC(=O)/C(=C/c1ccc(o1)[N](=O)O)/c1ccco1
InChI	1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/f/h12H2
InChI_3D	1S/C11H9N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)(H,15,16)/b8-6+
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,15,14,16,17,18/E:(15,16)/F:m/E:m/CRV:13.5/rA:26nCCCCCCCCCCCNN+O-OOOOHHHHHHHH/rB:s1;;s3;d1;d3;d2;d4;s6;s7w9;s10;s11;s8;s13;d11;d13;s5s7;s6s8;s1;s2;s3;s4;s5;s9;s12;s12;/rC:;1.0015,0,0;1.8408,3.9015,0;.9266,4.3105,0;-.3065,.9518,0;1.7319,2.9075,0;1.3133,.9518,0;.2533,3.569,0;2.4741,2.2373,0;2.2648,1.2595,0;3.007,.5893,0;2.7977,-.3885,0;-.7409,3.6767,0;-1.3313,2.8696,0;3.9585,.897,0;-1.1447,4.5916,0;.5008,1.5426,0;.7537,2.6979,0;-.2944,-.4041,0;1.2949,-.4049,0;2.2746,4.1501,0;.8241,4.7999,0;-.7821,1.1061,0;2.9498,2.3912,0;2.322,-.5424,0;3.1688,-.7236,0;
Duplicates	ChEBI15659_t0;ChEBI15659_t1;ChEBI15660_t0;ChEBI15660_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15659_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15659_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15659_t0.sdf