CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34458_t0 (10968)

Formula C₆H₇NO₄

MW 157.13

InChIKey JXUMCVDPMJWGSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 1.7488

PSA 72.03

MR 36.8075

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.92982

PM7_Total_Energy_ev -2194.2789

PM7_Electronic_Energy_ev -9967.08456

PM7_Dipole_Debye 5.78966

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.07

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 182.67

PM7_COSMO_Volue_cubic_ang 173.02

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 10.07

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -5.6625

PM7_Electronigativity_ev 5.6625

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 3.6374255530346002

OPENEYE_Name 2-(methoxymethyl)-5-nitro-furan

SMILES c1cc(oc1COC)[N+](=O)[O-]

Canonical_SMILES COCc1ccc(o1)[N](=O)O

InChI 1/C6H7NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3

InChI_3D 1S/C6H8NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)

AuxInfo 1/0/N:5,1,2,6,3,4,7,8,9,11,10/E:(8,9)/CRV:7.5/rA:18nCCCCCCN+O-OOOHHHHHHH/rB:s1;d1;d2;;s3;s4;s7;d7;s3s4;s5s6;s1;s2;s5;s5;s5;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-2.2089,1.5691,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;

Duplicates ChEBI34458_t0;ChEBI34458_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34458_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34458_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34458_t0.sdf

Formula	C₆H₇NO₄
MW	157.13
InChIKey	JXUMCVDPMJWGSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	1.7488
PSA	72.03
MR	36.8075
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.92982
PM7_Total_Energy_ev	-2194.2789
PM7_Electronic_Energy_ev	-9967.08456
PM7_Dipole_Debye	5.78966
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.07
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	182.67
PM7_COSMO_Volue_cubic_ang	173.02
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	10.07
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-5.6625
PM7_Electronigativity_ev	5.6625
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	3.6374255530346002
OPENEYE_Name	2-(methoxymethyl)-5-nitro-furan
SMILES	c1cc(oc1COC)[N+](=O)[O-]
Canonical_SMILES	COCc1ccc(o1)[N](=O)O
InChI	1/C6H7NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3
InChI_3D	1S/C6H8NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
AuxInfo	1/0/N:5,1,2,6,3,4,7,8,9,11,10/E:(8,9)/CRV:7.5/rA:18nCCCCCCN+O-OOOHHHHHHH/rB:s1;d1;d2;;s3;s4;s7;d7;s3s4;s5s6;s1;s2;s5;s5;s5;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-2.2089,1.5691,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;
Duplicates	ChEBI34458_t0;ChEBI34458_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34458_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34458_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34458_t0.sdf