CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109834_p7 (10594)

Formula C₂₂H₂₂ClN₄O₂

MW 409.89

InChIKey PFGKNOJIVKFCCZ-CTKHMMHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.1203

PSA 68.43

MR 119.373

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.98131

PM7_Total_Energy_ev -4593.72744

PM7_Electronic_Energy_ev -41226.77726

PM7_Dipole_Debye 17.34616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.767

PM7_LUMO_Energy_ev -3.98

PM7_COSMO_Area_square_ang 368.32

PM7_COSMO_Volue_cubic_ang 481.64

PM7_Electron_Affinity_ev 3.98

PM7_Ionization_Energy_ev 11.767

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -7.8735

PM7_Electronigativity_ev 7.8735

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 7.960960864260947

OPENEYE_Name 3-[3-[4-(2-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl-dimethyl-ammonium

SMILES c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCC[NH+](C)C)Cl

Canonical_SMILES C[NH+](CCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccccc1Cl)C

InChI 1/C22H21ClN4O2/c1-26(2)11-6-12-27-13-16(14-8-5-10-24-20(14)27)19-18(21(28)25-22(19)29)15-7-3-4-9-17(15)23/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,25,28,29)/p+1/fC22H22ClN4O2/h25-26H/q+1

InChI_3D 1S/C22H21ClN4O2/c1-26(2)11-6-12-27-13-16(14-8-5-10-24-20(14)27)19-18(21(28)25-22(19)29)15-7-3-4-9-17(15)23/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,25,28,29)/p+1

AuxInfo 1/1/N:18,19,1,2,3,20,5,4,6,7,22,21,8,9,10,11,12,14,15,13,16,17,29,23,25,26,24,27,28/E:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d8s9;d6s10;d9;s10;s11d14;s14;s15;;;;s20;s20;d7s13;s8s13s21;s16s17;s18s19s22;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:6.0727,-1.0454,0;6.9886,-.6439,0;;.868,.5079,0;5.2636,-.4576,0;7.0965,.3555,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;5.3716,.5418,0;2.6938,.311,0;6.2886,.9534,0;1.736,-1.0071,0;3.9557,1.5703,0;3.0028,1.262,0;3.9543,2.5703,0;2.4132,2.0716,0;2.9786,-5.4317,0;4.2387,-6.0738,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0044,2.8839,0;3.9297,-5.1227,0;4.7643,3.1567,0;1.4132,2.0715,0;6.396,1.9476,0;6.019,-1.5425,0;7.3918,-.9395,0;-.4337,.2487,0;.868,1.0079,0;4.8066,-.6603,0;7.5545,.5562,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.8241,-4.9561,0;3.1331,-5.9072,0;2.5031,-5.5861,0;3.7631,-6.2282,0;4.7142,-5.9193,0;4.3931,-6.5493,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8512,3.3598,0;4.4052,-4.9682,0;

Duplicates CHEMBL109834_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p7.sdf

Formula	C₂₂H₂₂ClN₄O₂
MW	409.89
InChIKey	PFGKNOJIVKFCCZ-CTKHMMHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.1203
PSA	68.43
MR	119.373
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.98131
PM7_Total_Energy_ev	-4593.72744
PM7_Electronic_Energy_ev	-41226.77726
PM7_Dipole_Debye	17.34616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.767
PM7_LUMO_Energy_ev	-3.98
PM7_COSMO_Area_square_ang	368.32
PM7_COSMO_Volue_cubic_ang	481.64
PM7_Electron_Affinity_ev	3.98
PM7_Ionization_Energy_ev	11.767
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-7.8735
PM7_Electronigativity_ev	7.8735
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	7.960960864260947
OPENEYE_Name	3-[3-[4-(2-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCC[NH+](C)C)Cl
Canonical_SMILES	C[NH+](CCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccccc1Cl)C
InChI	1/C22H21ClN4O2/c1-26(2)11-6-12-27-13-16(14-8-5-10-24-20(14)27)19-18(21(28)25-22(19)29)15-7-3-4-9-17(15)23/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,25,28,29)/p+1/fC22H22ClN4O2/h25-26H/q+1
InChI_3D	1S/C22H21ClN4O2/c1-26(2)11-6-12-27-13-16(14-8-5-10-24-20(14)27)19-18(21(28)25-22(19)29)15-7-3-4-9-17(15)23/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,25,28,29)/p+1
AuxInfo	1/1/N:18,19,1,2,3,20,5,4,6,7,22,21,8,9,10,11,12,14,15,13,16,17,29,23,25,26,24,27,28/E:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d8s9;d6s10;d9;s10;s11d14;s14;s15;;;;s20;s20;d7s13;s8s13s21;s16s17;s18s19s22;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:6.0727,-1.0454,0;6.9886,-.6439,0;;.868,.5079,0;5.2636,-.4576,0;7.0965,.3555,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;5.3716,.5418,0;2.6938,.311,0;6.2886,.9534,0;1.736,-1.0071,0;3.9557,1.5703,0;3.0028,1.262,0;3.9543,2.5703,0;2.4132,2.0716,0;2.9786,-5.4317,0;4.2387,-6.0738,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0044,2.8839,0;3.9297,-5.1227,0;4.7643,3.1567,0;1.4132,2.0715,0;6.396,1.9476,0;6.019,-1.5425,0;7.3918,-.9395,0;-.4337,.2487,0;.868,1.0079,0;4.8066,-.6603,0;7.5545,.5562,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.8241,-4.9561,0;3.1331,-5.9072,0;2.5031,-5.5861,0;3.7631,-6.2282,0;4.7142,-5.9193,0;4.3931,-6.5493,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8512,3.3598,0;4.4052,-4.9682,0;
Duplicates	CHEMBL109834_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p7.sdf