CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109435_t0 (10137)

Formula C₂₁H₁₂ClN₃O₆

MW 437.8

InChIKey CGTTZMXCQXDFGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 4.0719

PSA 135.88

MR 109.113

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.03225

PM7_Total_Energy_ev -5333.88606

PM7_Electronic_Energy_ev -43038.49497

PM7_Dipole_Debye 4.71986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.503

PM7_LUMO_Energy_ev -2.086

PM7_COSMO_Area_square_ang 384.58

PM7_COSMO_Volue_cubic_ang 458.9

PM7_Electron_Affinity_ev 2.086

PM7_Ionization_Energy_ev 10.503

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -6.2945

PM7_Electronigativity_ev 6.2945

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 4.707227070215041

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

SMILES c1ccc(c(c1)c2ccnc3c2C(=O)c4c(c(cnc4C3=O)C(=O)OCC)Cl)[N+](=O)[O-]

Canonical_SMILES CCOC(=O)c1cnc2c(c1Cl)C(=O)c1c(C2=O)nccc1c1ccccc1[N](=O)O

InChI 1/C21H12ClN3O6/c1-2-31-21(28)12-9-24-18-15(16(12)22)19(26)14-11(7-8-23-17(14)20(18)27)10-5-3-4-6-13(10)25(29)30/h3-9H,2H2,1H3

InChI_3D 1S/C21H13ClN3O6/c1-2-31-21(28)12-9-24-18-15(16(12)22)19(26)14-11(7-8-23-17(14)20(18)27)10-5-3-4-6-13(10)25(29)30/h3-9H,2H2,1H3,(H,29,30)

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,7,8,9,12,13,10,11,14,15,16,17,18,19,31,22,23,24,26,27,28,25,29,30/E:(29,30)/CRV:25.5/rA:43nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5s8;d9;;d7;d4s8;d11s12;s10;s11;s10s11;s15s16;s12;;s20;s6d15;s7d16;s13;s24;d17;d18;d19;d24;s19s21;s14;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;/rC:-.0042,4.7635,0;.859,5.2685,0;-.0041,3.7634,0;1.731,4.7685,0;0,1.0056,0;;5.2158,.0003,0;.8679,3.2634,0;.8679,1.5134,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;1.7399,3.7634,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;2.6012,1.5123,0;2.6038,-.4989,0;6.7315,1.8824,0;7.5959,-.6181,0;7.5966,.3819,0;.8679,-.4978,0;4.3422,-.5013,0;3.258,2.8929,0;4.1225,3.3954,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.7321,2.8824,0;3.2609,1.8929,0;7.5972,1.3819,0;4.3398,2.5149,0;-.4379,5.0122,0;.8568,5.7685,0;-.4367,3.5128,0;2.1625,5.0211,0;-.4337,1.2543,0;-.4327,-.2506,0;5.6486,-.2501,0;8.0959,-.6184,0;7.0959,-.6178,0;7.5956,-1.1181,0;7.0966,.3822,0;8.0966,.3816,0;

Duplicates CHEMBL109435_t0;CHEMBL109435_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109435_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109435_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109435_t0.sdf

Formula	C₂₁H₁₂ClN₃O₆
MW	437.8
InChIKey	CGTTZMXCQXDFGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	4.0719
PSA	135.88
MR	109.113
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.03225
PM7_Total_Energy_ev	-5333.88606
PM7_Electronic_Energy_ev	-43038.49497
PM7_Dipole_Debye	4.71986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.503
PM7_LUMO_Energy_ev	-2.086
PM7_COSMO_Area_square_ang	384.58
PM7_COSMO_Volue_cubic_ang	458.9
PM7_Electron_Affinity_ev	2.086
PM7_Ionization_Energy_ev	10.503
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-6.2945
PM7_Electronigativity_ev	6.2945
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	4.707227070215041
OPENEYE_Name	ethyl 4-chloro-6-(2-nitrophenyl)-5,10-dioxo-pyrido[3,2-g]quinoline-3-carboxylate
SMILES	c1ccc(c(c1)c2ccnc3c2C(=O)c4c(c(cnc4C3=O)C(=O)OCC)Cl)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)c1cnc2c(c1Cl)C(=O)c1c(C2=O)nccc1c1ccccc1[N](=O)O
InChI	1/C21H12ClN3O6/c1-2-31-21(28)12-9-24-18-15(16(12)22)19(26)14-11(7-8-23-17(14)20(18)27)10-5-3-4-6-13(10)25(29)30/h3-9H,2H2,1H3
InChI_3D	1S/C21H13ClN3O6/c1-2-31-21(28)12-9-24-18-15(16(12)22)19(26)14-11(7-8-23-17(14)20(18)27)10-5-3-4-6-13(10)25(29)30/h3-9H,2H2,1H3,(H,29,30)
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,7,8,9,12,13,10,11,14,15,16,17,18,19,31,22,23,24,26,27,28,25,29,30/E:(29,30)/CRV:25.5/rA:43nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5s8;d9;;d7;d4s8;d11s12;s10;s11;s10s11;s15s16;s12;;s20;s6d15;s7d16;s13;s24;d17;d18;d19;d24;s19s21;s14;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;/rC:-.0042,4.7635,0;.859,5.2685,0;-.0041,3.7634,0;1.731,4.7685,0;0,1.0056,0;;5.2158,.0003,0;.8679,3.2634,0;.8679,1.5134,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;1.7399,3.7634,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;2.6012,1.5123,0;2.6038,-.4989,0;6.7315,1.8824,0;7.5959,-.6181,0;7.5966,.3819,0;.8679,-.4978,0;4.3422,-.5013,0;3.258,2.8929,0;4.1225,3.3954,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.7321,2.8824,0;3.2609,1.8929,0;7.5972,1.3819,0;4.3398,2.5149,0;-.4379,5.0122,0;.8568,5.7685,0;-.4367,3.5128,0;2.1625,5.0211,0;-.4337,1.2543,0;-.4327,-.2506,0;5.6486,-.2501,0;8.0959,-.6184,0;7.0959,-.6178,0;7.5956,-1.1181,0;7.0966,.3822,0;8.0966,.3816,0;
Duplicates	CHEMBL109435_t0;CHEMBL109435_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109435_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109435_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109435_t0.sdf