CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02170_t0 (2433)

Formula C₁₃H₇NO₆

MW 273.2

InChIKey ZOHCDJRFYXKEQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 2.6802

PSA 120.33

MR 71.2775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.56167

PM7_Total_Energy_ev -3645.97377

PM7_Electronic_Energy_ev -22751.1458

PM7_Dipole_Debye 1.82186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 252.03

PM7_COSMO_Volue_cubic_ang 270.66

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.7535

PM7_Electronigativity_ev 5.7535

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 4.101444957254367

OPENEYE_Name 1,8-dihydroxy-4-nitro-xanthen-9-one

SMILES c1cc2c(c(c1)O)c(=O)c3c(o2)c(ccc3O)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c2c1oc1cccc(c1c2=O)O)O

InChI 1/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H

InChI_3D 1S/C13H8NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H,(H,18,19)

AuxInfo 1/0/N:1,4,3,2,5,8,11,12,9,6,7,13,10,14,19,20,16,15,17,18/E:(18,19)/CRV:14.5/rA:27nCCCCCCCCCCCCCN+O-OOOOOHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;s7d8;d4s6;s5d7;s6s7;s8;s14;d13;d14;s9s10;s11;s12;s1;s2;s3;s4;s5;s19;s20;/rC:0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;2.6012,.5067,0;4.3412,-2.5068,0;5.2067,-3.0077,0;2.5985,1.5067,0;3.4746,-3.0059,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;-.4337,.2487,0;5.6486,.2525,0;.4349,1.7579,0;3.9063,1.7587,0;

Duplicates DB02170_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02170_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02170_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02170_t0.sdf

Formula	C₁₃H₇NO₆
MW	273.2
InChIKey	ZOHCDJRFYXKEQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	2.6802
PSA	120.33
MR	71.2775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.56167
PM7_Total_Energy_ev	-3645.97377
PM7_Electronic_Energy_ev	-22751.1458
PM7_Dipole_Debye	1.82186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	252.03
PM7_COSMO_Volue_cubic_ang	270.66
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.7535
PM7_Electronigativity_ev	5.7535
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	4.101444957254367
OPENEYE_Name	1,8-dihydroxy-4-nitro-xanthen-9-one
SMILES	c1cc2c(c(c1)O)c(=O)c3c(o2)c(ccc3O)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c2c1oc1cccc(c1c2=O)O)O
InChI	1/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
InChI_3D	1S/C13H8NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H,(H,18,19)
AuxInfo	1/0/N:1,4,3,2,5,8,11,12,9,6,7,13,10,14,19,20,16,15,17,18/E:(18,19)/CRV:14.5/rA:27nCCCCCCCCCCCCCN+O-OOOOOHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;s7d8;d4s6;s5d7;s6s7;s8;s14;d13;d14;s9s10;s11;s12;s1;s2;s3;s4;s5;s19;s20;/rC:0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;2.6012,.5067,0;4.3412,-2.5068,0;5.2067,-3.0077,0;2.5985,1.5067,0;3.4746,-3.0059,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;-.4337,.2487,0;5.6486,.2525,0;.4349,1.7579,0;3.9063,1.7587,0;
Duplicates	DB02170_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02170_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02170_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02170_t0.sdf