CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111359_p0_t0 (12363)

Formula C₁₈H₁₀N₄O₄

MW 346.3

InChIKey CJSJGUVEESPREB-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 3.4052

PSA 135.6

MR 92.4209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.84082

PM7_Total_Energy_ev -4267.31338

PM7_Electronic_Energy_ev -32280.18942

PM7_Dipole_Debye 8.55227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -1.829

PM7_COSMO_Area_square_ang 314.87

PM7_COSMO_Volue_cubic_ang 368.97

PM7_Electron_Affinity_ev 1.829

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -5.6285

PM7_Electronigativity_ev 5.6285

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 4.168971213317541

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

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

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

InChI 1/C18H10N4O4/c19-11-6-8-21-16-14(11)17(23)13-10(5-7-20-15(13)18(16)24)9-3-1-2-4-12(9)22(25)26/h1-8H,(H2,19,21)/f/h19H2

InChI_3D 1S/C18H11N4O4/c19-11-6-8-21-16-14(11)17(23)13-10(5-7-20-15(13)18(16)24)9-3-1-2-4-12(9)22(25)26/h1-8H,(H2,19,21)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,21,19,20,22,24,25,23,26/E:(25,26)/F:m/E:m/CRV:22.5/rA:36nCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;s6d12;d4s9;s11;s12;s11s12;s15s16;s7d15;s8d16;s13;s14;s22;d17;d18;d22;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;/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;4.3415,.5093,0;-.0041,2.7578,0;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;4.3398,1.5093,0;-.8716,2.2604,0;-1.7361,2.7629,0;2.5985,1.5067,0;2.6028,-2.5045,0;-.8745,1.2604,0;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;4.7723,1.76,0;

Duplicates CHEMBL111359_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t0.sdf

Formula	C₁₈H₁₀N₄O₄
MW	346.3
InChIKey	CJSJGUVEESPREB-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	3.4052
PSA	135.6
MR	92.4209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.84082
PM7_Total_Energy_ev	-4267.31338
PM7_Electronic_Energy_ev	-32280.18942
PM7_Dipole_Debye	8.55227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-1.829
PM7_COSMO_Area_square_ang	314.87
PM7_COSMO_Volue_cubic_ang	368.97
PM7_Electron_Affinity_ev	1.829
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-5.6285
PM7_Electronigativity_ev	5.6285
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	4.168971213317541
OPENEYE_Name	4-amino-6-(2-nitrophenyl)pyrido[3,2-g]quinoline-5,10-dione
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)N)[N+](=O)[O-]
Canonical_SMILES	O=C1c2nccc(c2C(=O)c2c1nccc2c1ccccc1[N](=O)O)N
InChI	1/C18H10N4O4/c19-11-6-8-21-16-14(11)17(23)13-10(5-7-20-15(13)18(16)24)9-3-1-2-4-12(9)22(25)26/h1-8H,(H2,19,21)/f/h19H2
InChI_3D	1S/C18H11N4O4/c19-11-6-8-21-16-14(11)17(23)13-10(5-7-20-15(13)18(16)24)9-3-1-2-4-12(9)22(25)26/h1-8H,(H2,19,21)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,21,19,20,22,24,25,23,26/E:(25,26)/F:m/E:m/CRV:22.5/rA:36nCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;s6d12;d4s9;s11;s12;s11s12;s15s16;s7d15;s8d16;s13;s14;s22;d17;d18;d22;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;/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;4.3415,.5093,0;-.0041,2.7578,0;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;4.3398,1.5093,0;-.8716,2.2604,0;-1.7361,2.7629,0;2.5985,1.5067,0;2.6028,-2.5045,0;-.8745,1.2604,0;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;4.7723,1.76,0;
Duplicates	CHEMBL111359_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t0.sdf