CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194149_t1 (107461)

Formula C₁₆H₈NO₆

MW 310.24

InChIKey MEEXETVZNQYRSP-QFXBNGCVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.8513

PSA 101.58

MR 83.2983

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.81919

PM7_Total_Energy_ev -4028.34203

PM7_Electronic_Energy_ev -27420.83807

PM7_Dipole_Debye 17.72766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.399

PM7_LUMO_Energy_ev 1.197

PM7_COSMO_Area_square_ang 281.2

PM7_COSMO_Volue_cubic_ang 317.06

PM7_Electron_Affinity_ev -1.197

PM7_Ionization_Energy_ev 5.399

PM7_Energy_Gap_ev 6.596

PM7_Global_Hardness_ev 3.298

PM7_Global_Softness_ev 0.30321406913280774

PM7_Chemical_Potential_ev -2.101

PM7_Electronigativity_ev 2.101

PM7_Back_Donation_Energy_ev -0.8245

PM7_Electrophilicity_ev 0.6692239235900546

OPENEYE_Name 6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylate

SMILES c1ccc2c(c1)cc(c3c2c4c(cc3C(=O)[O-])OCO4)N(=O)=O

Canonical_SMILES O=N(=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O

InChI 1/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)/p-1/fC16H8NO6/q-1

InChI_3D 1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,16,7,8,11,12,13,10,9,14,15,17,19,23,18,20,21,22/E:(18,19)(20,21)/F:m/E:m/CRV:17.5/rA:31nCCCCCCCCCCCCCCCCNOOOOOO-HHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;;s12;d17;d15;d17;s13s16;s14s16;s15;s1;s2;s3;s4;s5;s6;s16;s16;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;2.5,-4.3301,0;1.5,-.866,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;3,-3.4641,0;3,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;4.75,-3.4641,0;-.0827,-4.6665,0;4,-1.7321,0;4.5,-.866,0;5.25,-4.3301,0;4.5,-2.5981,0;.8309,-5.0733,0;.0219,-3.672,0;5.25,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;2.75,-4.7631,0;-.2372,-5.1421,0;-.5717,-4.5626,0;

Duplicates ChEBI194149_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t1.sdf

Formula	C₁₆H₈NO₆
MW	310.24
InChIKey	MEEXETVZNQYRSP-QFXBNGCVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.8513
PSA	101.58
MR	83.2983
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.81919
PM7_Total_Energy_ev	-4028.34203
PM7_Electronic_Energy_ev	-27420.83807
PM7_Dipole_Debye	17.72766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.399
PM7_LUMO_Energy_ev	1.197
PM7_COSMO_Area_square_ang	281.2
PM7_COSMO_Volue_cubic_ang	317.06
PM7_Electron_Affinity_ev	-1.197
PM7_Ionization_Energy_ev	5.399
PM7_Energy_Gap_ev	6.596
PM7_Global_Hardness_ev	3.298
PM7_Global_Softness_ev	0.30321406913280774
PM7_Chemical_Potential_ev	-2.101
PM7_Electronigativity_ev	2.101
PM7_Back_Donation_Energy_ev	-0.8245
PM7_Electrophilicity_ev	0.6692239235900546
OPENEYE_Name	6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylate
SMILES	c1ccc2c(c1)cc(c3c2c4c(cc3C(=O)[O-])OCO4)N(=O)=O
Canonical_SMILES	O=N(=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O
InChI	1/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)/p-1/fC16H8NO6/q-1
InChI_3D	1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,16,7,8,11,12,13,10,9,14,15,17,19,23,18,20,21,22/E:(18,19)(20,21)/F:m/E:m/CRV:17.5/rA:31nCCCCCCCCCCCCCCCCNOOOOOO-HHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;;s12;d17;d15;d17;s13s16;s14s16;s15;s1;s2;s3;s4;s5;s6;s16;s16;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;2.5,-4.3301,0;1.5,-.866,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;3,-3.4641,0;3,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;4.75,-3.4641,0;-.0827,-4.6665,0;4,-1.7321,0;4.5,-.866,0;5.25,-4.3301,0;4.5,-2.5981,0;.8309,-5.0733,0;.0219,-3.672,0;5.25,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;2.75,-4.7631,0;-.2372,-5.1421,0;-.5717,-4.5626,0;
Duplicates	ChEBI194149_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t1.sdf