CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188344_p7 (2530320)

Formula C₂₇H₄₀N₇O₂

MW 494.66

InChIKey MEXGNOALLDNWHF-MTMOCPMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.4223

PSA 106.24

MR 143.664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.60998

PM7_Total_Energy_ev -5743.72477

PM7_Electronic_Energy_ev -58661.8028

PM7_Dipole_Debye 18.62161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.854

PM7_LUMO_Energy_ev -3.211

PM7_COSMO_Area_square_ang 520.32

PM7_COSMO_Volue_cubic_ang 635.55

PM7_Electron_Affinity_ev 3.211

PM7_Ionization_Energy_ev 11.854

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -7.5325

PM7_Electronigativity_ev 7.5325

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 6.564683125072313

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

SMILES c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CC[NH+]3CCCCC3)C4CCCC4)c5cncnc5

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1cncnc1)CC[NH+]1CCCCC1

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)/p+1/fC27H40N7O2/h30-31,33H/q+1

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)/p+1/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;2.1502,-7.6631,0;-4.4068,-9.0905,0;1.1524,-7.5973,0;2.711,-6.8351,0;-3.0963,1.3053,0;-2.1434,2.6176,0;-4.0028,-8.1757,0;-3.4921,-9.4945,0;.7108,-6.6943,0;2.2694,-5.9321,0;-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;1.2671,-5.8571,0;-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;2.607,-7.8665,0;2.0302,-8.1485,0;-4.6088,-9.5479,0;-4.8642,-8.8885,0;1.2061,-8.0944,0;.672,-7.7361,0;3.1155,-6.5412,0;3.0703,-7.1828,0;-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;.3071,-6.9894,0;.3494,-6.3487,0;2.2186,-5.4347,0;2.7502,-5.7947,0;-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;1.3885,-5.3721,0;

Duplicates CHEMBL5188344_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p7.sdf

Formula	C₂₇H₄₀N₇O₂
MW	494.66
InChIKey	MEXGNOALLDNWHF-MTMOCPMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.4223
PSA	106.24
MR	143.664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.60998
PM7_Total_Energy_ev	-5743.72477
PM7_Electronic_Energy_ev	-58661.8028
PM7_Dipole_Debye	18.62161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.854
PM7_LUMO_Energy_ev	-3.211
PM7_COSMO_Area_square_ang	520.32
PM7_COSMO_Volue_cubic_ang	635.55
PM7_Electron_Affinity_ev	3.211
PM7_Ionization_Energy_ev	11.854
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-7.5325
PM7_Electronigativity_ev	7.5325
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	6.564683125072313
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-pyrimidin-5-yl-pyrazole-3-carboxamide
SMILES	c1c(n(nc1C(=O)NC(CC(=O)NC2CCC2)CC[NH+]3CCCCC3)C4CCCC4)c5cncnc5
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1cncnc1)CC[NH+]1CCCCC1
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)/p+1/fC27H40N7O2/h30-31,33H/q+1
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)/p+1/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;2.1502,-7.6631,0;-4.4068,-9.0905,0;1.1524,-7.5973,0;2.711,-6.8351,0;-3.0963,1.3053,0;-2.1434,2.6176,0;-4.0028,-8.1757,0;-3.4921,-9.4945,0;.7108,-6.6943,0;2.2694,-5.9321,0;-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;1.2671,-5.8571,0;-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;2.607,-7.8665,0;2.0302,-8.1485,0;-4.6088,-9.5479,0;-4.8642,-8.8885,0;1.2061,-8.0944,0;.672,-7.7361,0;3.1155,-6.5412,0;3.0703,-7.1828,0;-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;.3071,-6.9894,0;.3494,-6.3487,0;2.2186,-5.4347,0;2.7502,-5.7947,0;-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;1.3885,-5.3721,0;
Duplicates	CHEMBL5188344_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188344_p7.sdf