CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109834_p0 (10593)

Formula C₂₂H₂₁ClN₄O₂

MW 408.89

InChIKey PFGKNOJIVKFCCZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.5374

PSA 67.23

MR 118.116

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.01962

PM7_Total_Energy_ev -4586.44652

PM7_Electronic_Energy_ev -40297.12877

PM7_Dipole_Debye 4.77017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 378.08

PM7_COSMO_Volue_cubic_ang 486.12

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.7500694730341704

OPENEYE_Name 3-(2-chlorophenyl)-4-[1-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

SMILES c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCCN(C)C)Cl

Canonical_SMILES CN(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)/f/h25H

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)

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:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHH/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;/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;3.2605,-5.8658,0;4.9078,-5.3306,0;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;2.889,-5.5312,0;3.6321,-6.2004,0;2.9259,-6.2374,0;4.8038,-5.8197,0;5.0118,-4.8416,0;5.3969,-5.4346,0;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;

Duplicates CHEMBL109834_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p0.sdf

Formula	C₂₂H₂₁ClN₄O₂
MW	408.89
InChIKey	PFGKNOJIVKFCCZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.5374
PSA	67.23
MR	118.116
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.01962
PM7_Total_Energy_ev	-4586.44652
PM7_Electronic_Energy_ev	-40297.12877
PM7_Dipole_Debye	4.77017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	378.08
PM7_COSMO_Volue_cubic_ang	486.12
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.7500694730341704
OPENEYE_Name	3-(2-chlorophenyl)-4-[1-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILES	c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCCN(C)C)Cl
Canonical_SMILES	CN(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)/f/h25H
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)
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:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHH/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;/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;3.2605,-5.8658,0;4.9078,-5.3306,0;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;2.889,-5.5312,0;3.6321,-6.2004,0;2.9259,-6.2374,0;4.8038,-5.8197,0;5.0118,-4.8416,0;5.3969,-5.4346,0;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;
Duplicates	CHEMBL109834_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109834_p0.sdf