CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111300_t0 (12294)

Formula C₁₈H₉N₃O₅

MW 347.29

InChIKey SQGQTACESPGMNK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 2.9474

PSA 129.81

MR 90.0395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.65081

PM7_Total_Energy_ev -4362.7177

PM7_Electronic_Energy_ev -32413.58907

PM7_Dipole_Debye 7.14126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.395

PM7_LUMO_Energy_ev -2.106

PM7_COSMO_Area_square_ang 311.02

PM7_COSMO_Volue_cubic_ang 363.88

PM7_Electron_Affinity_ev 2.106

PM7_Ionization_Energy_ev 10.395

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -6.2505

PM7_Electronigativity_ev 6.2505

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 4.713324918566776

OPENEYE_Name 4-hydroxy-6-(2-nitrophenyl)pyrido[3,2-g]quinoline-5,10-dione

SMILES c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)O)[N+](=O)[O-]

Canonical_SMILES O=C1c2nccc(c2C(=O)c2c1nccc2c1ccccc1[N](=O)O)O

InChI 1/C18H9N3O5/c22-12-6-8-20-16-14(12)17(23)13-10(5-7-19-15(13)18(16)24)9-3-1-2-4-11(9)21(25)26/h1-8H,(H,20,22)/f/h22H

InChI_3D 1S/C18H10N3O5/c22-12-6-8-20-16-14(12)17(23)13-10(5-7-19-15(13)18(16)24)9-3-1-2-4-11(9)21(25)26/h1-8H,(H,20,22)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20,21,26,23,24,22,25/E:(25,26)/F:m/E:m/CRV:21.5/rA:35nCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;s7d15;s8d16;s13;s21;d17;d18;d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s26;/rC:1.74,3.7579,0;.8768,4.2629,0;1.7399,2.7578,0;.0048,3.7629,0;;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;.8679,2.2578,0;.8679,.5078,0;1.7358,0,0;3.4735,.0022,0;-.0041,2.7578,0;4.3415,.5093,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;.8679,-1.5034,0;4.3422,-1.5069,0;-.8716,2.2604,0;-1.7361,2.7629,0;2.5985,1.5067,0;2.6028,-2.5045,0;-.8745,1.2604,0;4.3398,1.5093,0;2.1737,4.0066,0;.879,4.7629,0;2.1725,2.5072,0;-.4267,4.0155,0;-.4337,.2487,0;5.6486,.2525,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.9063,1.7585,0;

Duplicates CHEMBL111300_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111300_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111300_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111300_t0.sdf

Formula	C₁₈H₉N₃O₅
MW	347.29
InChIKey	SQGQTACESPGMNK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	2.9474
PSA	129.81
MR	90.0395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.65081
PM7_Total_Energy_ev	-4362.7177
PM7_Electronic_Energy_ev	-32413.58907
PM7_Dipole_Debye	7.14126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.395
PM7_LUMO_Energy_ev	-2.106
PM7_COSMO_Area_square_ang	311.02
PM7_COSMO_Volue_cubic_ang	363.88
PM7_Electron_Affinity_ev	2.106
PM7_Ionization_Energy_ev	10.395
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-6.2505
PM7_Electronigativity_ev	6.2505
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	4.713324918566776
OPENEYE_Name	4-hydroxy-6-(2-nitrophenyl)pyrido[3,2-g]quinoline-5,10-dione
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)O)[N+](=O)[O-]
Canonical_SMILES	O=C1c2nccc(c2C(=O)c2c1nccc2c1ccccc1[N](=O)O)O
InChI	1/C18H9N3O5/c22-12-6-8-20-16-14(12)17(23)13-10(5-7-19-15(13)18(16)24)9-3-1-2-4-11(9)21(25)26/h1-8H,(H,20,22)/f/h22H
InChI_3D	1S/C18H10N3O5/c22-12-6-8-20-16-14(12)17(23)13-10(5-7-19-15(13)18(16)24)9-3-1-2-4-11(9)21(25)26/h1-8H,(H,20,22)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19,20,21,26,23,24,22,25/E:(25,26)/F:m/E:m/CRV:21.5/rA:35nCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;s7d15;s8d16;s13;s21;d17;d18;d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s26;/rC:1.74,3.7579,0;.8768,4.2629,0;1.7399,2.7578,0;.0048,3.7629,0;;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;.8679,2.2578,0;.8679,.5078,0;1.7358,0,0;3.4735,.0022,0;-.0041,2.7578,0;4.3415,.5093,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;.8679,-1.5034,0;4.3422,-1.5069,0;-.8716,2.2604,0;-1.7361,2.7629,0;2.5985,1.5067,0;2.6028,-2.5045,0;-.8745,1.2604,0;4.3398,1.5093,0;2.1737,4.0066,0;.879,4.7629,0;2.1725,2.5072,0;-.4267,4.0155,0;-.4337,.2487,0;5.6486,.2525,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.9063,1.7585,0;
Duplicates	CHEMBL111300_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111300_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111300_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111300_t0.sdf