CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111359_p0_t1 (12364)

Formula C₁₈H₁₁N₄O₄

MW 347.31

InChIKey CJSJGUVEESPREB-ATFKDMJANA-O

Entry_Date 2023-09-01

Net_Charge 1

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 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9329

PSA 133.01

MR 94.8961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.53034

PM7_Total_Energy_ev -4274.31218

PM7_Electronic_Energy_ev -32805.79257

PM7_Dipole_Debye 11.25013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.91

PM7_LUMO_Energy_ev -5.867

PM7_COSMO_Area_square_ang 314.86

PM7_COSMO_Volue_cubic_ang 369.76

PM7_Electron_Affinity_ev 5.867

PM7_Ionization_Energy_ev 12.91

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -9.3885

PM7_Electronigativity_ev 9.3885

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 12.515111777651569

OPENEYE_Name 6-amino-4-(2-nitrophenyl)pyrido[3,2-g]quinolin-9-ium-5,10-dione

SMILES c1ccc(c(c1)c2ccnc3c2C(=O)c4c(cc[nH+]c4C3=O)N)N(=O)=O

Canonical_SMILES Nc1cc[nH+]c2c1C(=O)c1c(ccnc1C2=O)c1ccccc1N(=O)=O

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)/p+1/fC18H11N4O4/h21H,19H2/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,13,11,12,15,16,17,18,21,19,20,22,23,24,25,26/E:(25,26)/F:m/E:m/CRV:22.5/rA:37nCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;s7d15;s8d16;s14;s13;d17;d18;d22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s20;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;-.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;4.3398,1.5093,0;-.8716,2.2604,0;2.5985,1.5067,0;2.6028,-2.5045,0;-1.7361,2.7629,0;-.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;4.3417,-2.0069,0;3.9063,1.7585,0;4.7723,1.76,0;

Duplicates CHEMBL111359_p0_t1;CHEMBL111359_p7_t0;CHEMBL111359_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t1.sdf

Formula	C₁₈H₁₁N₄O₄
MW	347.31
InChIKey	CJSJGUVEESPREB-ATFKDMJANA-O
Entry_Date	2023-09-01
Net_Charge	1
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	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9329
PSA	133.01
MR	94.8961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.53034
PM7_Total_Energy_ev	-4274.31218
PM7_Electronic_Energy_ev	-32805.79257
PM7_Dipole_Debye	11.25013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.91
PM7_LUMO_Energy_ev	-5.867
PM7_COSMO_Area_square_ang	314.86
PM7_COSMO_Volue_cubic_ang	369.76
PM7_Electron_Affinity_ev	5.867
PM7_Ionization_Energy_ev	12.91
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-9.3885
PM7_Electronigativity_ev	9.3885
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	12.515111777651569
OPENEYE_Name	6-amino-4-(2-nitrophenyl)pyrido[3,2-g]quinolin-9-ium-5,10-dione
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4c(cc[nH+]c4C3=O)N)N(=O)=O
Canonical_SMILES	Nc1cc[nH+]c2c1C(=O)c1c(ccnc1C2=O)c1ccccc1N(=O)=O
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)/p+1/fC18H11N4O4/h21H,19H2/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,13,11,12,15,16,17,18,21,19,20,22,23,24,25,26/E:(25,26)/F:m/E:m/CRV:22.5/rA:37nCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;s7d15;s8d16;s14;s13;d17;d18;d22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s20;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;-.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;4.3398,1.5093,0;-.8716,2.2604,0;2.5985,1.5067,0;2.6028,-2.5045,0;-1.7361,2.7629,0;-.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;4.3417,-2.0069,0;3.9063,1.7585,0;4.7723,1.76,0;
Duplicates	CHEMBL111359_p0_t1;CHEMBL111359_p7_t0;CHEMBL111359_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111359_p0_t1.sdf