CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189109_t0 (103359)

Formula C₆H₅NO₅

MW 171.11

InChIKey UTLKCGPAJUYGOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 1.389

PSA 89.1

MR 37.229

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.6614

PM7_Total_Energy_ev -2462.63528

PM7_Electronic_Energy_ev -11211.97345

PM7_Dipole_Debye 5.63219

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -1.923

PM7_COSMO_Area_square_ang 185.13

PM7_COSMO_Volue_cubic_ang 176.24

PM7_Electron_Affinity_ev 1.923

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -6.36

PM7_Electronigativity_ev 6.36

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 4.558215010141988

OPENEYE_Name methyl 5-nitrofuran-2-carboxylate

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

Canonical_SMILES COC(=O)c1ccc(o1)[N](=O)O

InChI 1/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3

InChI_3D 1S/C6H6NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3,(H,9,10)

AuxInfo 1/0/N:6,1,2,3,4,5,7,9,8,10,12,11/E:(9,10)/CRV:7.5/rA:17nCCCCCCN+O-OOOOHHHHH/rB:s1;d1;d2;s3;;s4;s7;d5;d7;s3s4;s5s6;s1;s2;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.9517,.8996,0;2.2648,1.2595,0;2.4741,2.2373,0;-1.466,2.2385,0;3.007,.5893,0;.5008,1.5426,0;-2.0006,.591,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;

Duplicates ChEBI189109_t0;ChEBI189109_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189109_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189109_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189109_t0.sdf

Formula	C₆H₅NO₅
MW	171.11
InChIKey	UTLKCGPAJUYGOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	1.389
PSA	89.1
MR	37.229
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.6614
PM7_Total_Energy_ev	-2462.63528
PM7_Electronic_Energy_ev	-11211.97345
PM7_Dipole_Debye	5.63219
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-1.923
PM7_COSMO_Area_square_ang	185.13
PM7_COSMO_Volue_cubic_ang	176.24
PM7_Electron_Affinity_ev	1.923
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-6.36
PM7_Electronigativity_ev	6.36
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	4.558215010141988
OPENEYE_Name	methyl 5-nitrofuran-2-carboxylate
SMILES	c1cc(oc1C(=O)OC)[N+](=O)[O-]
Canonical_SMILES	COC(=O)c1ccc(o1)[N](=O)O
InChI	1/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
InChI_3D	1S/C6H6NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3,(H,9,10)
AuxInfo	1/0/N:6,1,2,3,4,5,7,9,8,10,12,11/E:(9,10)/CRV:7.5/rA:17nCCCCCCN+O-OOOOHHHHH/rB:s1;d1;d2;s3;;s4;s7;d5;d7;s3s4;s5s6;s1;s2;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.9517,.8996,0;2.2648,1.2595,0;2.4741,2.2373,0;-1.466,2.2385,0;3.007,.5893,0;.5008,1.5426,0;-2.0006,.591,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;
Duplicates	ChEBI189109_t0;ChEBI189109_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189109_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189109_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189109_t0.sdf