CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194151_t1 (107463)

Formula C₁₆H₈NO₇

MW 326.24

InChIKey NBFGYDJKTHENDP-ZJDNSGKCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.5569

PSA 121.81

MR 85.3213

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.65601

PM7_Total_Energy_ev -4323.81739

PM7_Electronic_Energy_ev -29636.31907

PM7_Dipole_Debye 18.34158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.427

PM7_LUMO_Energy_ev 1.16

PM7_COSMO_Area_square_ang 290.84

PM7_COSMO_Volue_cubic_ang 327.66

PM7_Electron_Affinity_ev -1.16

PM7_Ionization_Energy_ev 5.427

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -2.1335

PM7_Electronigativity_ev 2.1335

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 0.6910311598603309

OPENEYE_Name 10-hydroxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylate

SMILES c1cc(cc2c1cc(c3c2c4c(cc3C(=O)[O-])OCO4)N(=O)=O)O

Canonical_SMILES Oc1ccc2c(c1)c1c3OCOc3cc(c1c(c2)N(=O)=O)C(=O)O

InChI 1/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)/p-1/fC16H8NO7/q-1

InChI_3D 1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,16,6,14,7,10,11,12,9,8,13,15,17,23,19,24,18,20,21,22/E:(19,20)(21,22)/F:m/E:m/CRV:17.5/rA:32nCCCCCCCCCCCCCCCCNOOOOOOO-HHHHHHHH/rB:d1;;;;s1d3;s4s6;d7;s8;d5s9;s3d9;s5;s8d12;s2d4;s10;;s11;d17;d15;d17;s12s16;s13s16;s14;s15;s1;s2;s3;s4;s5;s16;s16;s23;/rC:;-.5,-.866,0;1.5,.866,0;1,-1.7321,0;4.5,-.866,0;1,0,0;1.5,-.866,0;2.5,-.866,0;3,0,0;4,0,0;2.5,.866,0;4,-1.7321,0;3,-1.7321,0;0,-1.7321,0;4.875,1.5155,0;3.5,-3.2709,0;3,1.7321,0;2.5,2.5981,0;5.875,1.5155,0;4,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;-.5,-2.5981,0;4.375,2.3816,0;-.25,.433,0;-1,-.866,0;1.25,1.299,0;1.25,-2.1651,0;5,-.866,0;3.8346,-3.6425,0;3.1654,-3.6425,0;-.25,-3.0311,0;

Duplicates ChEBI194151_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t1.sdf

Formula	C₁₆H₈NO₇
MW	326.24
InChIKey	NBFGYDJKTHENDP-ZJDNSGKCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.5569
PSA	121.81
MR	85.3213
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.65601
PM7_Total_Energy_ev	-4323.81739
PM7_Electronic_Energy_ev	-29636.31907
PM7_Dipole_Debye	18.34158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.427
PM7_LUMO_Energy_ev	1.16
PM7_COSMO_Area_square_ang	290.84
PM7_COSMO_Volue_cubic_ang	327.66
PM7_Electron_Affinity_ev	-1.16
PM7_Ionization_Energy_ev	5.427
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-2.1335
PM7_Electronigativity_ev	2.1335
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	0.6910311598603309
OPENEYE_Name	10-hydroxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylate
SMILES	c1cc(cc2c1cc(c3c2c4c(cc3C(=O)[O-])OCO4)N(=O)=O)O
Canonical_SMILES	Oc1ccc2c(c1)c1c3OCOc3cc(c1c(c2)N(=O)=O)C(=O)O
InChI	1/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)/p-1/fC16H8NO7/q-1
InChI_3D	1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,16,6,14,7,10,11,12,9,8,13,15,17,23,19,24,18,20,21,22/E:(19,20)(21,22)/F:m/E:m/CRV:17.5/rA:32nCCCCCCCCCCCCCCCCNOOOOOOO-HHHHHHHH/rB:d1;;;;s1d3;s4s6;d7;s8;d5s9;s3d9;s5;s8d12;s2d4;s10;;s11;d17;d15;d17;s12s16;s13s16;s14;s15;s1;s2;s3;s4;s5;s16;s16;s23;/rC:;-.5,-.866,0;1.5,.866,0;1,-1.7321,0;4.5,-.866,0;1,0,0;1.5,-.866,0;2.5,-.866,0;3,0,0;4,0,0;2.5,.866,0;4,-1.7321,0;3,-1.7321,0;0,-1.7321,0;4.875,1.5155,0;3.5,-3.2709,0;3,1.7321,0;2.5,2.5981,0;5.875,1.5155,0;4,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;-.5,-2.5981,0;4.375,2.3816,0;-.25,.433,0;-1,-.866,0;1.25,1.299,0;1.25,-2.1651,0;5,-.866,0;3.8346,-3.6425,0;3.1654,-3.6425,0;-.25,-3.0311,0;
Duplicates	ChEBI194151_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t1.sdf