CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111249_t0 (12232)

Formula C₁₈H₈ClN₃O₄

MW 365.73

InChIKey HYARGZOCQYEIQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 3.8952

PSA 109.58

MR 93.0265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.11417

PM7_Total_Energy_ev -4320.57177

PM7_Electronic_Energy_ev -32257.62125

PM7_Dipole_Debye 5.76584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.435

PM7_LUMO_Energy_ev -1.968

PM7_COSMO_Area_square_ang 315.71

PM7_COSMO_Volue_cubic_ang 378.19

PM7_Electron_Affinity_ev 1.968

PM7_Ionization_Energy_ev 10.435

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -6.2015

PM7_Electronigativity_ev 6.2015

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 4.542175770638951

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

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

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

InChI 1/C18H8ClN3O4/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

InChI_3D 1S/C18H9ClN3O4/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,(H,25,26)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,14,13,11,12,15,16,17,18,26,19,20,21,23,24,22,25/E:(25,26)/CRV:22.5/rA:34nCCCCCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHH/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;/rC:-.0042,3.7579,0;.859,4.2629,0;-.0041,2.7578,0;1.731,3.7629,0;;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;1.7399,2.7578,0;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;3.258,1.8873,0;4.1225,2.3898,0;2.5985,1.5067,0;2.6028,-2.5045,0;3.2609,.8873,0;4.3398,1.5093,0;-.4379,4.0066,0;.8568,4.7629,0;-.4367,2.5072,0;2.1625,4.0155,0;-.4337,.2487,0;5.6486,.2525,0;-.4327,-1.2562,0;5.6486,-1.2557,0;

Duplicates CHEMBL111249_t0;CHEMBL111249_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111249_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111249_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111249_t0.sdf

Formula	C₁₈H₈ClN₃O₄
MW	365.73
InChIKey	HYARGZOCQYEIQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	3.8952
PSA	109.58
MR	93.0265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.11417
PM7_Total_Energy_ev	-4320.57177
PM7_Electronic_Energy_ev	-32257.62125
PM7_Dipole_Debye	5.76584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.435
PM7_LUMO_Energy_ev	-1.968
PM7_COSMO_Area_square_ang	315.71
PM7_COSMO_Volue_cubic_ang	378.19
PM7_Electron_Affinity_ev	1.968
PM7_Ionization_Energy_ev	10.435
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-6.2015
PM7_Electronigativity_ev	6.2015
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	4.542175770638951
OPENEYE_Name	4-chloro-6-(2-nitrophenyl)pyrido[3,2-g]quinoline-5,10-dione
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4c(ccnc4C3=O)Cl)[N+](=O)[O-]
Canonical_SMILES	O=C1c2nccc(c2C(=O)c2c1nccc2c1ccccc1[N](=O)O)Cl
InChI	1/C18H8ClN3O4/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
InChI_3D	1S/C18H9ClN3O4/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,(H,25,26)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,14,13,11,12,15,16,17,18,26,19,20,21,23,24,22,25/E:(25,26)/CRV:22.5/rA:34nCCCCCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHH/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;/rC:-.0042,3.7579,0;.859,4.2629,0;-.0041,2.7578,0;1.731,3.7629,0;;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;1.7399,2.7578,0;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;3.258,1.8873,0;4.1225,2.3898,0;2.5985,1.5067,0;2.6028,-2.5045,0;3.2609,.8873,0;4.3398,1.5093,0;-.4379,4.0066,0;.8568,4.7629,0;-.4367,2.5072,0;2.1625,4.0155,0;-.4337,.2487,0;5.6486,.2525,0;-.4327,-1.2562,0;5.6486,-1.2557,0;
Duplicates	CHEMBL111249_t0;CHEMBL111249_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111249_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111249_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111249_t0.sdf