CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188344_p0 (2530319)

Formula C₂₇H₃₉N₇O₂

MW 493.65

InChIKey MEXGNOALLDNWHF-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.2081

PSA 105.04

MR 142.701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.73779

PM7_Total_Energy_ev -5735.95263

PM7_Electronic_Energy_ev -59758.44808

PM7_Dipole_Debye 6.72697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 482.08

PM7_COSMO_Volue_cubic_ang 649.68

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 3.2771162814411965

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-pyrimidin-5-yl-pyrazole-3-carboxamide

SMILES c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CCN3CCCCC3)C4CCCC4)c5cncnc5

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1cncnc1)CCN1CCCCC1

InChI 1/C27H39N7O2/c35-26(30-21-7-6-8-21)15-22(11-14-33-12-4-1-5-13-33)31-27(36)24-16-25(20-17-28-19-29-18-20)34(32-24)23-9-2-3-10-23/h16-19,21-23H,1-15H2,(H,30,35)(H,31,36)/f/h30-31H

InChI_3D 1S/C27H39N7O2/c35-26(30-21-7-6-8-21)15-22(11-14-33-12-4-1-5-13-33)31-27(36)24-16-25(20-17-28-19-29-18-20)34(32-24)23-9-2-3-10-23/h16-19,21-23H,1-15H2,(H,30,35)(H,31,36)/t22-/m0/s1

AuxInfo 1/1/N:12,10,11,14,15,13,18,19,16,17,25,20,21,26,24,1,2,3,4,5,23,27,22,7,6,9,8,28,29,34,33,30,32,31,36,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(17,18)(28,29)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2s3;d1s5;s1;s7;;;s10;;;s12;s12;s10;s11;s13;s13;s14;s15;s16s17;s18s19;s9;;s25;s24s25;s2d4;d3s4;d7;s6s22s30;s20s21s26;s8s27;s9s23;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s33;s34;/rC:-.9674,-1.4975,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8653,-.5012,0;-1.9455,-1.7053,0;-2.3495,-2.6201,0;-2.9713,-6.1716,0;-3.6854,2.1151,0;-3.099,2.9271,0;2.42,-6.3663,0;-4.4068,-9.0905,0;1.6145,-6.9589,0;2.3154,-5.3717,0;-3.0963,1.3053,0;-2.1434,2.6176,0;-4.0028,-8.1757,0;-3.4921,-9.4945,0;.6949,-6.5528,0;1.3959,-4.9656,0;-2.1463,1.6173,0;-3.0881,-8.5797,0;-2.5673,-5.2569,0;-1.2485,-4.7461,0;-.3338,-5.1501,0;-2.1633,-4.3421,0;.8674,1.5126,0;1.7348,0,0;-2.4509,-.842,0;-1.7804,-.094,0;.581,-5.5541,0;-1.7593,-3.4274,0;-2.3811,-6.9789,0;-3.3437,-2.7276,0;-3.9655,-6.2792,0;-.5954,-1.8316,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-4.0577,2.4489,0;-4.0565,1.78,0;-2.8963,3.3842,0;-3.5325,3.1761,0;2.9004,-6.2275,0;2.641,-6.8148,0;-4.6088,-9.5479,0;-4.8642,-8.8885,0;1.9758,-7.3044,0;1.3365,-7.3745,0;2.4354,-4.8864,0;2.8142,-5.4061,0;-3.529,1.0546,0;-2.8919,.849,0;-1.6462,2.5645,0;-2.0393,3.1066,0;-4.4602,-7.9737,0;-3.8008,-7.7183,0;-3.0347,-9.6965,0;-3.6941,-9.9519,0;.5764,-7.0385,0;.1959,-6.5213,0;1.0365,-4.618,0;1.675,-4.5508,0;-1.649,1.6692,0;-2.6307,-8.7817,0;-2.1099,-5.4589,0;-3.0247,-5.0549,0;-1.4505,-5.2035,0;-1.0465,-4.2887,0;-.1318,-4.6927,0;-.5358,-5.6075,0;-2.6207,-4.1401,0;-1.2622,-3.3736,0;-1.884,-6.9251,0;

Duplicates CHEMBL5188344_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p0.sdf

Formula	C₂₇H₃₉N₇O₂
MW	493.65
InChIKey	MEXGNOALLDNWHF-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.2081
PSA	105.04
MR	142.701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.73779
PM7_Total_Energy_ev	-5735.95263
PM7_Electronic_Energy_ev	-59758.44808
PM7_Dipole_Debye	6.72697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	482.08
PM7_COSMO_Volue_cubic_ang	649.68
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	3.2771162814411965
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-pyrimidin-5-yl-pyrazole-3-carboxamide
SMILES	c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CCN3CCCCC3)C4CCCC4)c5cncnc5
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1cncnc1)CCN1CCCCC1
InChI	1/C27H39N7O2/c35-26(30-21-7-6-8-21)15-22(11-14-33-12-4-1-5-13-33)31-27(36)24-16-25(20-17-28-19-29-18-20)34(32-24)23-9-2-3-10-23/h16-19,21-23H,1-15H2,(H,30,35)(H,31,36)/f/h30-31H
InChI_3D	1S/C27H39N7O2/c35-26(30-21-7-6-8-21)15-22(11-14-33-12-4-1-5-13-33)31-27(36)24-16-25(20-17-28-19-29-18-20)34(32-24)23-9-2-3-10-23/h16-19,21-23H,1-15H2,(H,30,35)(H,31,36)/t22-/m0/s1
AuxInfo	1/1/N:12,10,11,14,15,13,18,19,16,17,25,20,21,26,24,1,2,3,4,5,23,27,22,7,6,9,8,28,29,34,33,30,32,31,36,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(17,18)(28,29)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2s3;d1s5;s1;s7;;;s10;;;s12;s12;s10;s11;s13;s13;s14;s15;s16s17;s18s19;s9;;s25;s24s25;s2d4;d3s4;d7;s6s22s30;s20s21s26;s8s27;s9s23;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s33;s34;/rC:-.9674,-1.4975,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8653,-.5012,0;-1.9455,-1.7053,0;-2.3495,-2.6201,0;-2.9713,-6.1716,0;-3.6854,2.1151,0;-3.099,2.9271,0;2.42,-6.3663,0;-4.4068,-9.0905,0;1.6145,-6.9589,0;2.3154,-5.3717,0;-3.0963,1.3053,0;-2.1434,2.6176,0;-4.0028,-8.1757,0;-3.4921,-9.4945,0;.6949,-6.5528,0;1.3959,-4.9656,0;-2.1463,1.6173,0;-3.0881,-8.5797,0;-2.5673,-5.2569,0;-1.2485,-4.7461,0;-.3338,-5.1501,0;-2.1633,-4.3421,0;.8674,1.5126,0;1.7348,0,0;-2.4509,-.842,0;-1.7804,-.094,0;.581,-5.5541,0;-1.7593,-3.4274,0;-2.3811,-6.9789,0;-3.3437,-2.7276,0;-3.9655,-6.2792,0;-.5954,-1.8316,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-4.0577,2.4489,0;-4.0565,1.78,0;-2.8963,3.3842,0;-3.5325,3.1761,0;2.9004,-6.2275,0;2.641,-6.8148,0;-4.6088,-9.5479,0;-4.8642,-8.8885,0;1.9758,-7.3044,0;1.3365,-7.3745,0;2.4354,-4.8864,0;2.8142,-5.4061,0;-3.529,1.0546,0;-2.8919,.849,0;-1.6462,2.5645,0;-2.0393,3.1066,0;-4.4602,-7.9737,0;-3.8008,-7.7183,0;-3.0347,-9.6965,0;-3.6941,-9.9519,0;.5764,-7.0385,0;.1959,-6.5213,0;1.0365,-4.618,0;1.675,-4.5508,0;-1.649,1.6692,0;-2.6307,-8.7817,0;-2.1099,-5.4589,0;-3.0247,-5.0549,0;-1.4505,-5.2035,0;-1.0465,-4.2887,0;-.1318,-4.6927,0;-.5358,-5.6075,0;-2.6207,-4.1401,0;-1.2622,-3.3736,0;-1.884,-6.9251,0;
Duplicates	CHEMBL5188344_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p0.sdf