CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194151_t0 (107462)

Formula C₁₆H₉NO₇

MW 327.25

InChIKey NBFGYDJKTHENDP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 3.4483

PSA 125.65

MR 83.7408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.33076

PM7_Total_Energy_ev -4335.60838

PM7_Electronic_Energy_ev -30058.48549

PM7_Dipole_Debye 6.87157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.874

PM7_COSMO_Area_square_ang 292.53

PM7_COSMO_Volue_cubic_ang 329.22

PM7_Electron_Affinity_ev 1.874

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.127

PM7_Global_Hardness_ev 3.5635

PM7_Global_Softness_ev 0.28062298302230954

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -0.890875

PM7_Electrophilicity_ev 4.148506559562228

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

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)/f/h19H

InChI_3D 1S/C16H10NO7/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)(H,21,22)

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:1,2,3,4,5,16,6,14,7,10,11,12,9,8,13,15,17,23,24,19,18,20,21,22/E:(21,22)/CRV:17.5/rA:33nCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHH/rB:d1;;;;s1d3;s4s6;d7;s8;d5s9;s3d9;s5;s8d12;s2d4;s10;;s11;s17;d15;d17;s12s16;s13s16;s14;s15;s1;s2;s3;s4;s5;s16;s16;s23;s24;/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;4.375,2.3816,0;4,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;-.5,-2.5981,0;5.875,1.5155,0;-.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;6.125,1.9486,0;

Duplicates ChEBI194151_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t0.sdf

Formula	C₁₆H₉NO₇
MW	327.25
InChIKey	NBFGYDJKTHENDP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	3.4483
PSA	125.65
MR	83.7408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.33076
PM7_Total_Energy_ev	-4335.60838
PM7_Electronic_Energy_ev	-30058.48549
PM7_Dipole_Debye	6.87157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.874
PM7_COSMO_Area_square_ang	292.53
PM7_COSMO_Volue_cubic_ang	329.22
PM7_Electron_Affinity_ev	1.874
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.127
PM7_Global_Hardness_ev	3.5635
PM7_Global_Softness_ev	0.28062298302230954
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-0.890875
PM7_Electrophilicity_ev	4.148506559562228
OPENEYE_Name	10-hydroxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
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)/f/h19H
InChI_3D	1S/C16H10NO7/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)(H,21,22)
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:1,2,3,4,5,16,6,14,7,10,11,12,9,8,13,15,17,23,24,19,18,20,21,22/E:(21,22)/CRV:17.5/rA:33nCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHH/rB:d1;;;;s1d3;s4s6;d7;s8;d5s9;s3d9;s5;s8d12;s2d4;s10;;s11;s17;d15;d17;s12s16;s13s16;s14;s15;s1;s2;s3;s4;s5;s16;s16;s23;s24;/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;4.375,2.3816,0;4,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;-.5,-2.5981,0;5.875,1.5155,0;-.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;6.125,1.9486,0;
Duplicates	ChEBI194151_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194151_t0.sdf