CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34459_t0 (10969)

Formula C₅H₃NO₄

MW 141.08

InChIKey SXINBFXPADXIEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 1.4149

PSA 79.87

MR 31.337

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.77051

PM7_Total_Energy_ev -2017.18619

PM7_Electronic_Energy_ev -8194.09078

PM7_Dipole_Debye 1.86891

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.85

PM7_LUMO_Energy_ev -2.101

PM7_COSMO_Area_square_ang 155.81

PM7_COSMO_Volue_cubic_ang 145.06

PM7_Electron_Affinity_ev 2.101

PM7_Ionization_Energy_ev 10.85

PM7_Energy_Gap_ev 8.749

PM7_Global_Hardness_ev 4.3745

PM7_Global_Softness_ev 0.22859755400617213

PM7_Chemical_Potential_ev -6.4755

PM7_Electronigativity_ev 6.4755

PM7_Back_Donation_Energy_ev -1.093625

PM7_Electrophilicity_ev 4.7927877757458

OPENEYE_Name 5-nitrofuran-2-carbaldehyde

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

Canonical_SMILES O=Cc1ccc(o1)[N](=O)O

InChI 1/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H

InChI_3D 1S/C5H4NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)

AuxInfo 1/0/N:1,2,5,3,4,6,8,7,9,10/E:(8,9)/CRV:6.5/rA:13nCCCCCN+O-OOOHHH/rB:s1;d1;d2;s3;s4;s6;d5;d6;s3s4;s1;s2;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.4741,2.2373,0;-1.466,2.2385,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;

Duplicates ChEBI34459_t0;ChEBI34459_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34459_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34459_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34459_t0.sdf

Formula	C₅H₃NO₄
MW	141.08
InChIKey	SXINBFXPADXIEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	1.4149
PSA	79.87
MR	31.337
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.77051
PM7_Total_Energy_ev	-2017.18619
PM7_Electronic_Energy_ev	-8194.09078
PM7_Dipole_Debye	1.86891
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.85
PM7_LUMO_Energy_ev	-2.101
PM7_COSMO_Area_square_ang	155.81
PM7_COSMO_Volue_cubic_ang	145.06
PM7_Electron_Affinity_ev	2.101
PM7_Ionization_Energy_ev	10.85
PM7_Energy_Gap_ev	8.749
PM7_Global_Hardness_ev	4.3745
PM7_Global_Softness_ev	0.22859755400617213
PM7_Chemical_Potential_ev	-6.4755
PM7_Electronigativity_ev	6.4755
PM7_Back_Donation_Energy_ev	-1.093625
PM7_Electrophilicity_ev	4.7927877757458
OPENEYE_Name	5-nitrofuran-2-carbaldehyde
SMILES	c1cc(oc1C=O)[N+](=O)[O-]
Canonical_SMILES	O=Cc1ccc(o1)[N](=O)O
InChI	1/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
InChI_3D	1S/C5H4NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)
AuxInfo	1/0/N:1,2,5,3,4,6,8,7,9,10/E:(8,9)/CRV:6.5/rA:13nCCCCCN+O-OOOHHH/rB:s1;d1;d2;s3;s4;s6;d5;d6;s3s4;s1;s2;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.4741,2.2373,0;-1.466,2.2385,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;
Duplicates	ChEBI34459_t0;ChEBI34459_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34459_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34459_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34459_t0.sdf