CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187263_p7 (2529160)

Formula C₂₆H₃₄N₇O₂

MW 476.6

InChIKey GMRCLEMCHGYDSY-HZNLUHFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.3793

PSA 96.93

MR 143.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.38594

PM7_Total_Energy_ev -5539.89

PM7_Electronic_Energy_ev -52825.54621

PM7_Dipole_Debye 8.91466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.742

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 490.51

PM7_COSMO_Volue_cubic_ang 583.09

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 11.742

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -7.9275

PM7_Electronigativity_ev 7.9275

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 8.23767941407786

OPENEYE_Name ~{N}-[8-[[(1~{R},3~{S})-4-(cyclopentanecarbonyl)-3-methyl-piperazin-1-ium-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)C[NH+]4CCN(C(C4)C)C(=O)C5CCCC5

Canonical_SMILES C[C@H]1C[N@@H+](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)/p+1/fC26H34N7O2/h30-31H/q+1

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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;2.8045,-5.5512,0;5.5687,-6.4829,0;6.0998,-5.6337,0;4.5966,-6.2426,0;5.4529,-4.8653,0;2.504,-3.8468,0;1.8569,-3.0778,0;.5295,-4.1947,0;4.5275,-5.245,0;1.1766,-4.9638,0;-4.3466,4.4922,0;-.8653,-.5012,0;.3117,-5.4657,0;.8674,-1.4979,0;2.6938,-.3126,0;-2.6117,4.5096,0;-3.4726,2.9933,0;1.736,1.0058,0;2.1607,-4.786,0;.8664,-3.2479,0;-.8675,1.5033,0;-.0058,3.0058,0;2.4638,-6.4914,0;3.7858,.5022,0;-1.3095,4.2564,0;-2.601,1.9994,0;2.8483,1.7923,0;.868,2.0137,0;6.0182,-6.7019,0;5.3983,-6.953,0;6.4468,-5.2737,0;6.4939,-5.9414,0;4.5276,-6.7378,0;4.0969,-6.2253,0;5.2163,-4.4248,0;5.8666,-4.5845,0;2.9369,-4.097,0;2.8252,-3.4637,0;2.2901,-2.828,0;1.6871,-2.6075,0;.0952,-3.9469,0;.2094,-4.5788,0;4.3881,-4.7648,0;1.3491,-5.433,0;-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;.0607,-5.0333,0;.5627,-5.8982,0;-.1207,-5.7167,0;.3674,-1.4976,0;1.3674,-1.4982,0;-1.2998,1.252,0;.3738,-3.1627,0;

Duplicates CHEMBL5187263_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p7.sdf

Formula	C₂₆H₃₄N₇O₂
MW	476.6
InChIKey	GMRCLEMCHGYDSY-HZNLUHFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.3793
PSA	96.93
MR	143.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.38594
PM7_Total_Energy_ev	-5539.89
PM7_Electronic_Energy_ev	-52825.54621
PM7_Dipole_Debye	8.91466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.742
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	490.51
PM7_COSMO_Volue_cubic_ang	583.09
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	11.742
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-7.9275
PM7_Electronigativity_ev	7.9275
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	8.23767941407786
OPENEYE_Name	~{N}-[8-[[(1~{R},3~{S})-4-(cyclopentanecarbonyl)-3-methyl-piperazin-1-ium-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)C[NH+]4CCN(C(C4)C)C(=O)C5CCCC5
Canonical_SMILES	C[C@H]1C[N@@H+](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)/p+1/fC26H34N7O2/h30-31H/q+1
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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;2.8045,-5.5512,0;5.5687,-6.4829,0;6.0998,-5.6337,0;4.5966,-6.2426,0;5.4529,-4.8653,0;2.504,-3.8468,0;1.8569,-3.0778,0;.5295,-4.1947,0;4.5275,-5.245,0;1.1766,-4.9638,0;-4.3466,4.4922,0;-.8653,-.5012,0;.3117,-5.4657,0;.8674,-1.4979,0;2.6938,-.3126,0;-2.6117,4.5096,0;-3.4726,2.9933,0;1.736,1.0058,0;2.1607,-4.786,0;.8664,-3.2479,0;-.8675,1.5033,0;-.0058,3.0058,0;2.4638,-6.4914,0;3.7858,.5022,0;-1.3095,4.2564,0;-2.601,1.9994,0;2.8483,1.7923,0;.868,2.0137,0;6.0182,-6.7019,0;5.3983,-6.953,0;6.4468,-5.2737,0;6.4939,-5.9414,0;4.5276,-6.7378,0;4.0969,-6.2253,0;5.2163,-4.4248,0;5.8666,-4.5845,0;2.9369,-4.097,0;2.8252,-3.4637,0;2.2901,-2.828,0;1.6871,-2.6075,0;.0952,-3.9469,0;.2094,-4.5788,0;4.3881,-4.7648,0;1.3491,-5.433,0;-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;.0607,-5.0333,0;.5627,-5.8982,0;-.1207,-5.7167,0;.3674,-1.4976,0;1.3674,-1.4982,0;-1.2998,1.252,0;.3738,-3.1627,0;
Duplicates	CHEMBL5187263_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187263_p7.sdf