CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196204_p0 (2538959)

Formula C₂₉H₃₂Cl₂N₆O₃

MW 583.52

InChIKey PMWGLSGYZGTXKW-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.46

logP 5.1595

PSA 94.92

MR 165.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.0995

PM7_Total_Energy_ev -6529.86587

PM7_Electronic_Energy_ev -63837.37078

PM7_Dipole_Debye 5.41313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 544.31

PM7_COSMO_Volue_cubic_ang 675.6

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 3.2240699735449736

OPENEYE_Name 2-[1-[[2-[2-[(1~{R},4~{S},5~{R})-1,4-diazabicyclo[3.2.1]octan-4-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridyl]methyl]-4-piperidyl]acetic acid

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCN5CCC4C5)CN6CCC(CC6)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H]1CCN(CC1)Cc1cc(Oc2cnc(nc2)N2CCN3C[C@H]2CC3)nc(c1)c1cc(Cl)cc(c1)Cl

InChI 1/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)/f/h38H

InChI_3D 1S/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)/t24-/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,24,23,3,4,29,1,2,5,6,7,28,25,26,9,8,11,12,27,10,13,14,16,15,39,40,30,31,32,35,34,33,36,37,38/E:(1,2)(4,5)(12,13)(15,16)(22,23)(30,31)(32,33)(38,39)/F:17,18,19,20,21,22,24,23,3,4,29,1,2,5,6,7,28,25,26,9,8,11,12,27,10,13,14,16,15,39,40,30,31,32,35,34,33,37,36,38/E:(1,2)(4,5)(12,13)(15,16)(22,23)(30,31)(32,33)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s17;s18;s19;;s23;;s17s18;s19s25;s9;s16s26;s6d15;d7s15;d13s14;s15s23s27;s22s24s25;s20s21s28;d16;s16;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s37;/rC:-2.013,5.2151,0;-2.0103,6.9502,0;-.0064,6.9464,0;1.4961,6.0788,0;-3.5142,6.0851,0;1.5023,2.6066,0;-.0016,3.472,0;-1.5091,6.0789,0;.9936,6.9434,0;.9984,3.4763,0;-3.013,5.2138,0;-3.0154,6.9577,0;-.5091,6.0759,0;.9934,5.2083,0;.0012,1.7369,0;5.5823,11.3593,0;1.999,10.4194,0;3.5015,9.5518,0;-2.4504,.51,0;1.4963,9.5489,0;2.9988,8.6813,0;-2.4554,-.4956,0;;-.5,-.866,0;-.9053,-.0567,0;2.999,10.4164,0;-1.5056,.8716,0;1.4937,7.8094,0;4.643,11.0164,0;1.0061,1.7326,0;-.5027,2.6066,0;-.0117,5.2025,0;-.5,.8716,0;-1.5056,-.866,0;1.9937,8.6754,0;5.7551,12.3443,0;6.349,10.7172,0;1.4959,4.3437,0;-3.5131,4.3478,0;-3.5141,7.8246,0;-1.7636,4.7817,0;-1.7584,7.3821,0;-.2558,7.3798,0;1.9961,6.0795,0;-4.0142,6.0844,0;2.0023,2.6088,0;-.2522,3.9046,0;2.0868,10.9116,0;1.5293,10.5909,0;3.8848,9.2307,0;3.8839,9.8739,0;-2.9469,.4509,0;-2.5702,.9954,0;1.114,9.8711,0;1.112,9.229,0;2.9139,8.1886,0;3.469,8.5112,0;-2.5789,-.9801,0;-2.9514,-.4321,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5208,.2629,0;-.5421,-.4003,0;2.9127,10.9089,0;-1.5965,1.3633,0;1.9267,7.5594,0;1.0607,8.0595,0;4.4715,11.4861,0;4.8144,10.5467,0;6.8187,10.8886,0;

Duplicates CHEMBL5196204_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p0.sdf

Formula	C₂₉H₃₂Cl₂N₆O₃
MW	583.52
InChIKey	PMWGLSGYZGTXKW-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.46
logP	5.1595
PSA	94.92
MR	165.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.0995
PM7_Total_Energy_ev	-6529.86587
PM7_Electronic_Energy_ev	-63837.37078
PM7_Dipole_Debye	5.41313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	544.31
PM7_COSMO_Volue_cubic_ang	675.6
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	3.2240699735449736
OPENEYE_Name	2-[1-[[2-[2-[(1~{R},4~{S},5~{R})-1,4-diazabicyclo[3.2.1]octan-4-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridyl]methyl]-4-piperidyl]acetic acid
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCN5CCC4C5)CN6CCC(CC6)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1CCN(CC1)Cc1cc(Oc2cnc(nc2)N2CCN3C[C@H]2CC3)nc(c1)c1cc(Cl)cc(c1)Cl
InChI	1/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)/f/h38H
InChI_3D	1S/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)/t24-/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,24,23,3,4,29,1,2,5,6,7,28,25,26,9,8,11,12,27,10,13,14,16,15,39,40,30,31,32,35,34,33,36,37,38/E:(1,2)(4,5)(12,13)(15,16)(22,23)(30,31)(32,33)(38,39)/F:17,18,19,20,21,22,24,23,3,4,29,1,2,5,6,7,28,25,26,9,8,11,12,27,10,13,14,16,15,39,40,30,31,32,35,34,33,37,36,38/E:(1,2)(4,5)(12,13)(15,16)(22,23)(30,31)(32,33)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s17;s18;s19;;s23;;s17s18;s19s25;s9;s16s26;s6d15;d7s15;d13s14;s15s23s27;s22s24s25;s20s21s28;d16;s16;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s37;/rC:-2.013,5.2151,0;-2.0103,6.9502,0;-.0064,6.9464,0;1.4961,6.0788,0;-3.5142,6.0851,0;1.5023,2.6066,0;-.0016,3.472,0;-1.5091,6.0789,0;.9936,6.9434,0;.9984,3.4763,0;-3.013,5.2138,0;-3.0154,6.9577,0;-.5091,6.0759,0;.9934,5.2083,0;.0012,1.7369,0;5.5823,11.3593,0;1.999,10.4194,0;3.5015,9.5518,0;-2.4504,.51,0;1.4963,9.5489,0;2.9988,8.6813,0;-2.4554,-.4956,0;;-.5,-.866,0;-.9053,-.0567,0;2.999,10.4164,0;-1.5056,.8716,0;1.4937,7.8094,0;4.643,11.0164,0;1.0061,1.7326,0;-.5027,2.6066,0;-.0117,5.2025,0;-.5,.8716,0;-1.5056,-.866,0;1.9937,8.6754,0;5.7551,12.3443,0;6.349,10.7172,0;1.4959,4.3437,0;-3.5131,4.3478,0;-3.5141,7.8246,0;-1.7636,4.7817,0;-1.7584,7.3821,0;-.2558,7.3798,0;1.9961,6.0795,0;-4.0142,6.0844,0;2.0023,2.6088,0;-.2522,3.9046,0;2.0868,10.9116,0;1.5293,10.5909,0;3.8848,9.2307,0;3.8839,9.8739,0;-2.9469,.4509,0;-2.5702,.9954,0;1.114,9.8711,0;1.112,9.229,0;2.9139,8.1886,0;3.469,8.5112,0;-2.5789,-.9801,0;-2.9514,-.4321,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5208,.2629,0;-.5421,-.4003,0;2.9127,10.9089,0;-1.5965,1.3633,0;1.9267,7.5594,0;1.0607,8.0595,0;4.4715,11.4861,0;4.8144,10.5467,0;6.8187,10.8886,0;
Duplicates	CHEMBL5196204_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p0.sdf