CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187263_p0 (2529159)

Formula C₂₆H₃₃N₇O₂

MW 475.59

InChIKey GMRCLEMCHGYDSY-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 1.93

logP 3.1651

PSA 95.73

MR 142.365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.25738

PM7_Total_Energy_ev -5532.47318

PM7_Electronic_Energy_ev -52528.57868

PM7_Dipole_Debye 6.39658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 487.2

PM7_COSMO_Volue_cubic_ang 584.21

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 3.4895144903397735

OPENEYE_Name ~{N}-[8-[[(1~{R},3~{S})-4-(cyclopentanecarbonyl)-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide

SMILES c1cn2c(n1)c(c(c(c2)NC(=O)c3cnc(nc3)C)C)CN4CCN(C(C4)C)C(=O)C5CCCC5

Canonical_SMILES C[C@H]1CN(CCN1C(=O)C1CCCC1)Cc1c(C)c(NC(=O)c2cnc(nc2)C)cn2c1ncc2

InChI 1/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/f/h30H

InChI_3D 1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1

AuxInfo 1/1/N:25,24,23,14,15,16,17,1,4,19,18,2,3,20,26,8,22,10,7,21,5,9,11,6,12,13,27,28,29,33,32,30,31,34,35/E:(4,5)(6,7)(12,13)(28,29)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;;;;s6;d9;d8s10;s5;;;s14;s14;s15;;s18;;s13s16s17;s20;s7;s10;s22;s9;s1d6;s2d7;d3s7;s4s6s8;s13s18s22;s19s20s26;s11s12;d12;d13;s1;s2;s3;s4;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s33;/rC:3.2858,.5022,0;-1.7422,4.0058,0;-2.6031,2.4994,0;2.6938,1.3168,0;-1.7379,3.0008,0;1.736,-.0013,0;-3.477,3.9984,0;.868,1.5137,0;.868,-.4979,0;;0,1.0058,0;-.8704,2.5033,0;.8648,-6.2581,0;2.3786,-8.7516,0;3.3319,-8.4442,0;1.7899,-7.9415,0;3.3322,-7.4397,0;1.7334,-4.0011,0;1.734,-2.996,0;-.0008,-2.995,0;2.3798,-7.134,0;-.0014,-4.0001,0;-4.3466,4.4922,0;-.8653,-.5012,0;-.6072,-5.6419,0;.8674,-1.4979,0;2.6938,-.3126,0;-2.6117,4.5096,0;-3.4726,2.9933,0;1.736,1.0058,0;.8657,-4.5081,0;.8669,-2.4979,0;-.8675,1.5033,0;-.0058,3.0058,0;-.0016,-6.7576,0;3.7858,.5022,0;-1.3095,4.2564,0;-2.601,1.9994,0;2.8483,1.7923,0;.868,2.0137,0;2.5813,-9.2086,0;1.9454,-9.0013,0;3.8292,-8.3924,0;3.435,-8.9334,0;1.4181,-8.2757,0;1.4189,-7.6063,0;3.435,-6.9504,0;3.8295,-7.4915,0;2.2257,-3.9136,0;1.906,-4.4704,0;1.9044,-2.5259,0;2.2264,-3.0826,0;-.4933,-3.0811,0;-.1707,-2.5248,0;2.5825,-6.6769,0;-.4936,-3.9121,0;-4.0997,4.927,0;-4.5934,4.0574,0;-4.7814,4.739,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.0763,-5.4688,0;-.1381,-5.815,0;-.7803,-6.111,0;.3674,-1.4976,0;1.3674,-1.4982,0;-1.2998,1.252,0;

Duplicates CHEMBL5187263_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p0.sdf

Formula	C₂₆H₃₃N₇O₂
MW	475.59
InChIKey	GMRCLEMCHGYDSY-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	1.93
logP	3.1651
PSA	95.73
MR	142.365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.25738
PM7_Total_Energy_ev	-5532.47318
PM7_Electronic_Energy_ev	-52528.57868
PM7_Dipole_Debye	6.39658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	487.2
PM7_COSMO_Volue_cubic_ang	584.21
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	3.4895144903397735
OPENEYE_Name	~{N}-[8-[[(1~{R},3~{S})-4-(cyclopentanecarbonyl)-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
SMILES	c1cn2c(n1)c(c(c(c2)NC(=O)c3cnc(nc3)C)C)CN4CCN(C(C4)C)C(=O)C5CCCC5
Canonical_SMILES	C[C@H]1CN(CCN1C(=O)C1CCCC1)Cc1c(C)c(NC(=O)c2cnc(nc2)C)cn2c1ncc2
InChI	1/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/f/h30H
InChI_3D	1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1
AuxInfo	1/1/N:25,24,23,14,15,16,17,1,4,19,18,2,3,20,26,8,22,10,7,21,5,9,11,6,12,13,27,28,29,33,32,30,31,34,35/E:(4,5)(6,7)(12,13)(28,29)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;;;;s6;d9;d8s10;s5;;;s14;s14;s15;;s18;;s13s16s17;s20;s7;s10;s22;s9;s1d6;s2d7;d3s7;s4s6s8;s13s18s22;s19s20s26;s11s12;d12;d13;s1;s2;s3;s4;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s33;/rC:3.2858,.5022,0;-1.7422,4.0058,0;-2.6031,2.4994,0;2.6938,1.3168,0;-1.7379,3.0008,0;1.736,-.0013,0;-3.477,3.9984,0;.868,1.5137,0;.868,-.4979,0;;0,1.0058,0;-.8704,2.5033,0;.8648,-6.2581,0;2.3786,-8.7516,0;3.3319,-8.4442,0;1.7899,-7.9415,0;3.3322,-7.4397,0;1.7334,-4.0011,0;1.734,-2.996,0;-.0008,-2.995,0;2.3798,-7.134,0;-.0014,-4.0001,0;-4.3466,4.4922,0;-.8653,-.5012,0;-.6072,-5.6419,0;.8674,-1.4979,0;2.6938,-.3126,0;-2.6117,4.5096,0;-3.4726,2.9933,0;1.736,1.0058,0;.8657,-4.5081,0;.8669,-2.4979,0;-.8675,1.5033,0;-.0058,3.0058,0;-.0016,-6.7576,0;3.7858,.5022,0;-1.3095,4.2564,0;-2.601,1.9994,0;2.8483,1.7923,0;.868,2.0137,0;2.5813,-9.2086,0;1.9454,-9.0013,0;3.8292,-8.3924,0;3.435,-8.9334,0;1.4181,-8.2757,0;1.4189,-7.6063,0;3.435,-6.9504,0;3.8295,-7.4915,0;2.2257,-3.9136,0;1.906,-4.4704,0;1.9044,-2.5259,0;2.2264,-3.0826,0;-.4933,-3.0811,0;-.1707,-2.5248,0;2.5825,-6.6769,0;-.4936,-3.9121,0;-4.0997,4.927,0;-4.5934,4.0574,0;-4.7814,4.739,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.0763,-5.4688,0;-.1381,-5.815,0;-.7803,-6.111,0;.3674,-1.4976,0;1.3674,-1.4982,0;-1.2998,1.252,0;
Duplicates	CHEMBL5187263_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p0.sdf