CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111490_t0 (12523)

Formula C₁₉H₁₁N₃O₅

MW 361.31

InChIKey LTRFHRPVICTOEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 3.2504

PSA 118.81

MR 94.5085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.03852

PM7_Total_Energy_ev -4511.86543

PM7_Electronic_Energy_ev -35007.17186

PM7_Dipole_Debye 6.52357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -1.858

PM7_COSMO_Area_square_ang 323.14

PM7_COSMO_Volue_cubic_ang 388.31

PM7_Electron_Affinity_ev 1.858

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -6.059

PM7_Electronigativity_ev 6.059

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 4.369374077600571

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

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

Canonical_SMILES COc1ccnc2c1C(=O)c1c(C2=O)nccc1c1ccccc1[N](=O)O

InChI 1/C19H11N3O5/c1-27-13-7-9-21-17-15(13)18(23)14-11(6-8-20-16(14)19(17)24)10-4-2-3-5-12(10)22(25)26/h2-9H,1H3

InChI_3D 1S/C19H12N3O5/c1-27-13-7-9-21-17-15(13)18(23)14-11(6-8-20-16(14)19(17)24)10-4-2-3-5-12(10)22(25)26/h2-9H,1H3,(H,25,26)

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,20,21,22,24,25,23,26,27/E:(25,26)/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;;s7d15;s8d16;s13;s22;d17;d18;d22;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;/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;5.2049,2.0108,0;.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;4.9542,2.4434,0;5.4557,1.5782,0;5.6375,2.2615,0;

Duplicates CHEMBL111490_t0;CHEMBL111490_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111490_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111490_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111490_t0.sdf

Formula	C₁₉H₁₁N₃O₅
MW	361.31
InChIKey	LTRFHRPVICTOEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	3.2504
PSA	118.81
MR	94.5085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.03852
PM7_Total_Energy_ev	-4511.86543
PM7_Electronic_Energy_ev	-35007.17186
PM7_Dipole_Debye	6.52357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-1.858
PM7_COSMO_Area_square_ang	323.14
PM7_COSMO_Volue_cubic_ang	388.31
PM7_Electron_Affinity_ev	1.858
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-6.059
PM7_Electronigativity_ev	6.059
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	4.369374077600571
OPENEYE_Name	4-methoxy-6-(2-nitrophenyl)pyrido[3,2-g]quinoline-5,10-dione
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)OC)[N+](=O)[O-]
Canonical_SMILES	COc1ccnc2c1C(=O)c1c(C2=O)nccc1c1ccccc1[N](=O)O
InChI	1/C19H11N3O5/c1-27-13-7-9-21-17-15(13)18(23)14-11(6-8-20-16(14)19(17)24)10-4-2-3-5-12(10)22(25)26/h2-9H,1H3
InChI_3D	1S/C19H12N3O5/c1-27-13-7-9-21-17-15(13)18(23)14-11(6-8-20-16(14)19(17)24)10-4-2-3-5-12(10)22(25)26/h2-9H,1H3,(H,25,26)
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,20,21,22,24,25,23,26,27/E:(25,26)/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d10;;d4s9;s6d12;s11;s12;s11s12;s15s16;;s7d15;s8d16;s13;s22;d17;d18;d22;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;/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;5.2049,2.0108,0;.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;4.9542,2.4434,0;5.4557,1.5782,0;5.6375,2.2615,0;
Duplicates	CHEMBL111490_t0;CHEMBL111490_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111490_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111490_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111490_t0.sdf