CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194149_t0 (107460)

Formula C₁₆H₉NO₆

MW 311.25

InChIKey MEEXETVZNQYRSP-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 3.7427

PSA 105.42

MR 81.7178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.8297

PM7_Total_Energy_ev -4040.14684

PM7_Electronic_Energy_ev -27837.73465

PM7_Dipole_Debye 6.81067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.904

PM7_COSMO_Area_square_ang 282.74

PM7_COSMO_Volue_cubic_ang 318.59

PM7_Electron_Affinity_ev 1.904

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 4.199418902865129

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

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)/f/h18H

InChI_3D 1S/C16H10NO6/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)(H,20,21)

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:1,2,3,4,5,6,16,7,8,11,12,13,10,9,14,15,17,23,19,18,20,21,22/E:(20,21)/CRV:17.5/rA:32nCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;;s12;s17;d15;d17;s13s16;s14s16;s15;s1;s2;s3;s4;s5;s6;s16;s16;s23;/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,-2.5981,0;4.5,-2.5981,0;.8309,-5.0733,0;.0219,-3.672,0;5.25,-4.3301,0;-.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;5.75,-4.3301,0;

Duplicates ChEBI194149_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t0.sdf

Formula	C₁₆H₉NO₆
MW	311.25
InChIKey	MEEXETVZNQYRSP-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	3.7427
PSA	105.42
MR	81.7178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.8297
PM7_Total_Energy_ev	-4040.14684
PM7_Electronic_Energy_ev	-27837.73465
PM7_Dipole_Debye	6.81067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.904
PM7_COSMO_Area_square_ang	282.74
PM7_COSMO_Volue_cubic_ang	318.59
PM7_Electron_Affinity_ev	1.904
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	4.199418902865129
OPENEYE_Name	6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
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)/f/h18H
InChI_3D	1S/C16H10NO6/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)(H,20,21)
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:1,2,3,4,5,6,16,7,8,11,12,13,10,9,14,15,17,23,19,18,20,21,22/E:(20,21)/CRV:17.5/rA:32nCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;;s12;s17;d15;d17;s13s16;s14s16;s15;s1;s2;s3;s4;s5;s6;s16;s16;s23;/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,-2.5981,0;4.5,-2.5981,0;.8309,-5.0733,0;.0219,-3.672,0;5.25,-4.3301,0;-.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;5.75,-4.3301,0;
Duplicates	ChEBI194149_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194149_t0.sdf