CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34891_t0 (11325)

Formula C₇H₆N₂O₄

MW 182.14

InChIKey IZFMIIGMIPRYKL-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 1.8012

PSA 105.89

MR 43.7549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.7157

PM7_Total_Energy_ev -2490.07411

PM7_Electronic_Energy_ev -11804.31518

PM7_Dipole_Debye 1.9803

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev -1.929

PM7_COSMO_Area_square_ang 203.15

PM7_COSMO_Volue_cubic_ang 196.88

PM7_Electron_Affinity_ev 1.929

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.9885

PM7_Electronigativity_ev 5.9885

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 4.417062723241779

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

SMILES c1cc(oc1C=CC(=O)N)[N+](=O)[O-]

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

InChI 1/C7H6N2O4/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/f/h8H2

InChI_3D 1S/C7H7N2O4/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)(H,11,12)/b3-1+

AuxInfo 1/1/N:5,1,6,2,3,7,4,8,9,11,10,12,13/E:(11,12)/F:m/E:m/CRV:9.5/rA:19nCCCCCCCNN+O-OOOHHHHHH/rB:s1;d1;d2;s3;w5;s6;s7;s4;s9;d7;d9;s3s4;s1;s2;s5;s6;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.466,2.2385,0;-2.4172,2.5471,0;-2.6255,3.5252,0;2.2648,1.2595,0;2.4741,2.2373,0;-3.1601,1.8777,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;-1.0946,2.5732,0;-2.2541,3.8599,0;-3.1011,3.6795,0;

Duplicates ChEBI34891_t0;ChEBI34891_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34891_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34891_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34891_t0.sdf

Formula	C₇H₆N₂O₄
MW	182.14
InChIKey	IZFMIIGMIPRYKL-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	1.8012
PSA	105.89
MR	43.7549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.7157
PM7_Total_Energy_ev	-2490.07411
PM7_Electronic_Energy_ev	-11804.31518
PM7_Dipole_Debye	1.9803
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	-1.929
PM7_COSMO_Area_square_ang	203.15
PM7_COSMO_Volue_cubic_ang	196.88
PM7_Electron_Affinity_ev	1.929
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.9885
PM7_Electronigativity_ev	5.9885
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	4.417062723241779
OPENEYE_Name	(~{E})-3-(5-nitro-2-furyl)prop-2-enamide
SMILES	c1cc(oc1C=CC(=O)N)[N+](=O)[O-]
Canonical_SMILES	NC(=O)/C=C/c1ccc(o1)[N](=O)O
InChI	1/C7H6N2O4/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/f/h8H2
InChI_3D	1S/C7H7N2O4/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)(H,11,12)/b3-1+
AuxInfo	1/1/N:5,1,6,2,3,7,4,8,9,11,10,12,13/E:(11,12)/F:m/E:m/CRV:9.5/rA:19nCCCCCCCNN+O-OOOHHHHHH/rB:s1;d1;d2;s3;w5;s6;s7;s4;s9;d7;d9;s3s4;s1;s2;s5;s6;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.466,2.2385,0;-2.4172,2.5471,0;-2.6255,3.5252,0;2.2648,1.2595,0;2.4741,2.2373,0;-3.1601,1.8777,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;-1.0946,2.5732,0;-2.2541,3.8599,0;-3.1011,3.6795,0;
Duplicates	ChEBI34891_t0;ChEBI34891_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34891_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34891_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34891_t0.sdf