CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104496_p0 (4678)

Formula C₂₀H₂₀Cl₂N₄O

MW 403.31

InChIKey QIDPSTINRHXLAQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.9421

PSA 61.02

MR 114.026

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.59157

PM7_Total_Energy_ev -4299.89788

PM7_Electronic_Energy_ev -34464.92367

PM7_Dipole_Debye 5.67439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 398.99

PM7_COSMO_Volue_cubic_ang 453.8

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.0437199530516432

OPENEYE_Name 2,4-dichloro-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide

SMILES c1cc(cc(c1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C)Cl)Cl

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1Cl)Cl

InChI 1/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)/f/h25H

InChI_3D 1S/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)

AuxInfo 1/1/N:20,3,1,2,4,15,16,17,18,5,6,19,11,7,8,12,10,13,9,14,26,27,22,21,24,23,25/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d6;s8;s2d9;s3d5;s5d7;s4;s7;;;s15;s16;s8s15s16;;s9d13;s6s10;s17s18s20;s13s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;/rC:-2.599,-2.5043,0;.868,.5079,0;-3.4644,-3.0055,0;;-2.5991,-4.5094,0;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4688,-4.0055,0;-1.7249,-4.0134,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3363,-4.5029,0;-.8596,-4.5147,0;-2.5989,-2.0043,0;.868,1.0079,0;-3.897,-2.7548,0;-.4337,.2487,0;-2.6013,-5.0094,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL104496_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p0.sdf

Formula	C₂₀H₂₀Cl₂N₄O
MW	403.31
InChIKey	QIDPSTINRHXLAQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.9421
PSA	61.02
MR	114.026
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.59157
PM7_Total_Energy_ev	-4299.89788
PM7_Electronic_Energy_ev	-34464.92367
PM7_Dipole_Debye	5.67439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	398.99
PM7_COSMO_Volue_cubic_ang	453.8
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.0437199530516432
OPENEYE_Name	2,4-dichloro-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1cc(cc(c1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C)Cl)Cl
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1Cl)Cl
InChI	1/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)/f/h25H
InChI_3D	1S/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)
AuxInfo	1/1/N:20,3,1,2,4,15,16,17,18,5,6,19,11,7,8,12,10,13,9,14,26,27,22,21,24,23,25/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d6;s8;s2d9;s3d5;s5d7;s4;s7;;;s15;s16;s8s15s16;;s9d13;s6s10;s17s18s20;s13s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;/rC:-2.599,-2.5043,0;.868,.5079,0;-3.4644,-3.0055,0;;-2.5991,-4.5094,0;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4688,-4.0055,0;-1.7249,-4.0134,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3363,-4.5029,0;-.8596,-4.5147,0;-2.5989,-2.0043,0;.868,1.0079,0;-3.897,-2.7548,0;-.4337,.2487,0;-2.6013,-5.0094,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL104496_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104496_p0.sdf