CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34890_t0 (11324)

Formula C₄H₃NO₃

MW 113.07

InChIKey FUBFWTUFPGFHOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 1.6024

PSA 62.8

MR 25.9495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.74823

PM7_Total_Energy_ev -1599.55348

PM7_Electronic_Energy_ev -6025.43425

PM7_Dipole_Debye 4.91215

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.538

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 130.99

PM7_COSMO_Volue_cubic_ang 118.46

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 10.538

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -5.97

PM7_Electronigativity_ev 5.97

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 3.9011492994746058

OPENEYE_Name 2-nitrofuran

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

Canonical_SMILES O[N](=O)c1ccco1

InChI 1/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H

InChI_3D 1S/C4H4NO3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(6,7)/CRV:5.5/rA:11nCCCCN+O-OOHHH/rB:s1;d1;d2;s4;s5;d5;s3s4;s1;s2;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;

Duplicates ChEBI34890_t0;ChEBI34890_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34890_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34890_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34890_t0.sdf

Formula	C₄H₃NO₃
MW	113.07
InChIKey	FUBFWTUFPGFHOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	1.6024
PSA	62.8
MR	25.9495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.74823
PM7_Total_Energy_ev	-1599.55348
PM7_Electronic_Energy_ev	-6025.43425
PM7_Dipole_Debye	4.91215
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.538
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	130.99
PM7_COSMO_Volue_cubic_ang	118.46
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	10.538
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-5.97
PM7_Electronigativity_ev	5.97
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	3.9011492994746058
OPENEYE_Name	2-nitrofuran
SMILES	c1cc(oc1)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccco1
InChI	1/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H
InChI_3D	1S/C4H4NO3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(6,7)/CRV:5.5/rA:11nCCCCN+O-OOHHH/rB:s1;d1;d2;s4;s5;d5;s3s4;s1;s2;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;
Duplicates	ChEBI34890_t0;ChEBI34890_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34890_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34890_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34890_t0.sdf