CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188711_p7 (2530706)

Formula C₂₂H₂₆ClN₄O₂

MW 413.93

InChIKey YETAHJIIFVMNDG-JUWYDUBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.2587

PSA 70.12

MR 122.805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.93398

PM7_Total_Energy_ev -4649.37129

PM7_Electronic_Energy_ev -42600.70736

PM7_Dipole_Debye 15.58548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.835

PM7_LUMO_Energy_ev -3.366

PM7_COSMO_Area_square_ang 388.08

PM7_COSMO_Volue_cubic_ang 483.08

PM7_Electron_Affinity_ev 3.366

PM7_Ionization_Energy_ev 10.835

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -7.1005

PM7_Electronigativity_ev 7.1005

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 6.7501807805596465

OPENEYE_Name ~{N}-(3-chloro-2-pyridyl)-3-(2-oxo-1-piperidyl)-~{N}-[(3~{R})-piperidin-1-ium-3-yl]benzamide

SMILES c1cc(cc(c1)N2C(=O)CCCC2)C(=O)N(c3c(cccn3)Cl)C4CCC[NH2+]C4

Canonical_SMILES O=C1CCCCN1c1cccc(c1)C(=O)N(c1ncccc1Cl)[C@@H]1CCC[NH2+]C1

InChI 1/C22H25ClN4O2/c23-19-9-5-12-25-21(19)27(18-8-4-11-24-15-18)22(29)16-6-3-7-17(14-16)26-13-2-1-10-20(26)28/h3,5-7,9,12,14,18,24H,1-2,4,8,10-11,13,15H2/p+1/fC22H26ClN4O2/h24H/q+1

InChI_3D 1S/C22H25ClN4O2/c23-19-9-5-12-25-21(19)27(18-8-4-11-24-15-18)22(29)16-6-3-7-17(14-16)26-13-2-1-10-20(26)28/h3,5-7,9,12,14,18,24H,1-2,4,8,10-11,13,15H2/p+1/t18-/m1/s1

AuxInfo 1/1/N:15,16,1,17,2,3,4,18,5,14,19,7,20,6,21,8,9,22,10,12,11,13,29,24,23,25,26,27,28/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;s5;d10;;s8;s12;s14;s15;;s17;s17;s16;;s18s21;d7s11;s19s21;s9s12s20;s11s13s22;d12;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;/rC:-1.51,3.8822,0;-.8675,.4975,0;-.6433,3.3834,0;-1.5085,4.8874,0;;.2265,4.8848,0;-.8675,1.5027,0;.225,3.8796,0;-.6402,5.3938,0;.8675,.4975,0;.8675,1.5027,0;.2295,6.9002,0;1.7379,3.0001,0;.231,7.9054,0;-.6357,8.4042,0;-1.504,7.908,0;4.876,.5209,0;3.89,.354,0;5.2235,1.4641,0;-1.5055,6.9028,0;3.5955,2.0639,0;3.248,1.1207,0;0,2.0104,0;4.585,2.2404,0;-.6387,6.3938,0;1.735,2.0001,0;1.0963,6.4015,0;2.6054,3.4976,0;1.7328,-.0038,0;-1.943,3.6322,0;-1.3001,.2469,0;-.644,2.8834,0;-1.9419,5.1368,0;0,-.5,0;.6606,5.1329,0;-1.3012,1.7514,0;.4018,8.3753,0;.7234,7.8183,0;-.9562,8.788,0;-.3141,8.7871,0;-1.9966,7.8224,0;-1.6734,8.3784,0;4.8731,.0209,0;5.368,.4317,0;3.4562,.1052,0;4.0587,-.1167,0;5.655,1.2116,0;5.5479,1.8446,0;-1.679,6.4339,0;-1.9976,6.9913,0;3.5954,2.5639,0;3.1032,2.1517,0;2.9258,.7383,0;5.0195,2.4879,0;4.4149,2.7106,0;

Duplicates CHEMBL5188711_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188711_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188711_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188711_p7.sdf

Formula	C₂₂H₂₆ClN₄O₂
MW	413.93
InChIKey	YETAHJIIFVMNDG-JUWYDUBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.2587
PSA	70.12
MR	122.805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.93398
PM7_Total_Energy_ev	-4649.37129
PM7_Electronic_Energy_ev	-42600.70736
PM7_Dipole_Debye	15.58548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.835
PM7_LUMO_Energy_ev	-3.366
PM7_COSMO_Area_square_ang	388.08
PM7_COSMO_Volue_cubic_ang	483.08
PM7_Electron_Affinity_ev	3.366
PM7_Ionization_Energy_ev	10.835
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-7.1005
PM7_Electronigativity_ev	7.1005
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	6.7501807805596465
OPENEYE_Name	~{N}-(3-chloro-2-pyridyl)-3-(2-oxo-1-piperidyl)-~{N}-[(3~{R})-piperidin-1-ium-3-yl]benzamide
SMILES	c1cc(cc(c1)N2C(=O)CCCC2)C(=O)N(c3c(cccn3)Cl)C4CCC[NH2+]C4
Canonical_SMILES	O=C1CCCCN1c1cccc(c1)C(=O)N(c1ncccc1Cl)[C@@H]1CCC[NH2+]C1
InChI	1/C22H25ClN4O2/c23-19-9-5-12-25-21(19)27(18-8-4-11-24-15-18)22(29)16-6-3-7-17(14-16)26-13-2-1-10-20(26)28/h3,5-7,9,12,14,18,24H,1-2,4,8,10-11,13,15H2/p+1/fC22H26ClN4O2/h24H/q+1
InChI_3D	1S/C22H25ClN4O2/c23-19-9-5-12-25-21(19)27(18-8-4-11-24-15-18)22(29)16-6-3-7-17(14-16)26-13-2-1-10-20(26)28/h3,5-7,9,12,14,18,24H,1-2,4,8,10-11,13,15H2/p+1/t18-/m1/s1
AuxInfo	1/1/N:15,16,1,17,2,3,4,18,5,14,19,7,20,6,21,8,9,22,10,12,11,13,29,24,23,25,26,27,28/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;s5;d10;;s8;s12;s14;s15;;s17;s17;s16;;s18s21;d7s11;s19s21;s9s12s20;s11s13s22;d12;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;/rC:-1.51,3.8822,0;-.8675,.4975,0;-.6433,3.3834,0;-1.5085,4.8874,0;;.2265,4.8848,0;-.8675,1.5027,0;.225,3.8796,0;-.6402,5.3938,0;.8675,.4975,0;.8675,1.5027,0;.2295,6.9002,0;1.7379,3.0001,0;.231,7.9054,0;-.6357,8.4042,0;-1.504,7.908,0;4.876,.5209,0;3.89,.354,0;5.2235,1.4641,0;-1.5055,6.9028,0;3.5955,2.0639,0;3.248,1.1207,0;0,2.0104,0;4.585,2.2404,0;-.6387,6.3938,0;1.735,2.0001,0;1.0963,6.4015,0;2.6054,3.4976,0;1.7328,-.0038,0;-1.943,3.6322,0;-1.3001,.2469,0;-.644,2.8834,0;-1.9419,5.1368,0;0,-.5,0;.6606,5.1329,0;-1.3012,1.7514,0;.4018,8.3753,0;.7234,7.8183,0;-.9562,8.788,0;-.3141,8.7871,0;-1.9966,7.8224,0;-1.6734,8.3784,0;4.8731,.0209,0;5.368,.4317,0;3.4562,.1052,0;4.0587,-.1167,0;5.655,1.2116,0;5.5479,1.8446,0;-1.679,6.4339,0;-1.9976,6.9913,0;3.5954,2.5639,0;3.1032,2.1517,0;2.9258,.7383,0;5.0195,2.4879,0;4.4149,2.7106,0;
Duplicates	CHEMBL5188711_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188711_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188711_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188711_p7.sdf