CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186293_p7 (2528136)

Formula C₂₈H₃₉N₅O₂

MW 477.65

InChIKey JDXYNXZYMLETKP-MQYPLQRMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.7451

PSA 58.88

MR 153.333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 321.4755

PM7_Total_Energy_ev -5471.86883

PM7_Electronic_Energy_ev -53792.66223

PM7_Dipole_Debye 17.40465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.974

PM7_LUMO_Energy_ev -5.405

PM7_COSMO_Area_square_ang 502.41

PM7_COSMO_Volue_cubic_ang 599.14

PM7_Electron_Affinity_ev 5.405

PM7_Ionization_Energy_ev 12.974

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -9.1895

PM7_Electronigativity_ev 9.1895

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 11.156944147179283

OPENEYE_Name 2-[7-(4-cyclopentylpiperazin-4-ium-1-yl)-3-(pyrrolidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-5-methoxy-phenol

SMILES c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CC[NH+](CC4)C5CCCC5)C[NH+]6CCCC6)O)OC

Canonical_SMILES COc1ccc(c(c1)O)c1nc2n(c1C[NH+]1CCCC1)ccc(c2)N1CC[NH+](CC1)C1CCCC1

InChI 1/C28H37N5O2/c1-35-23-8-9-24(26(34)19-23)28-25(20-30-11-4-5-12-30)33-13-10-22(18-27(33)29-28)32-16-14-31(15-17-32)21-6-2-3-7-21/h8-10,13,18-19,21,34H,2-7,11-12,14-17,20H2,1H3/p+2/fC28H39N5O2/h30-31H/q+2

InChI_3D 1S/C28H37N5O2/c1-35-23-8-9-24(26(34)19-23)28-25(20-30-11-4-5-12-30)33-13-10-22(18-27(33)29-28)32-16-14-31(15-17-32)21-6-2-3-7-21/h8-10,13,18-19,21,34H,2-7,11-12,14-17,20H2,1H3/p+2

AuxInfo 1/1/N:27,14,15,16,17,18,19,2,1,11,20,21,12,24,25,22,23,10,3,28,26,13,5,4,8,6,9,7,29,33,32,31,30,34,35/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;s9;;d11;d10s11;;s14;;s16;s14;s15;s16;s17;;;s22;s23;s18s19;;s8;s7d9;s8s9s12;s13s22s23;s24s25s26;s20s21s28;s6;s5s27;s1;s2;s3;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s34;s32;s33;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-4.79,-4.4469,0;-4.3183,-5.3305,0;2.4562,4.1296,0;3.3702,4.5389,0;-4.0972,-3.7238,0;-3.3297,-5.1525,0;2.5654,3.1357,0;4.0438,3.7976,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-3.1979,-4.161,0;7.7871,.3782,0;3.0028,1.262,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;3.5437,2.9264,0;4.2885,-2.243,0;7.2909,-.49,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-5.2039,-4.7275,0;-5.1126,-4.0649,0;-4.1791,-5.8107,0;-4.7815,-5.5189,0;2.3002,4.6047,0;1.9675,4.0237,0;3.7736,4.8343,0;3.119,4.9712,0;-4.4922,-3.4172,0;-3.8332,-3.2992,0;-2.83,-5.1669,0;-3.2924,-5.6511,0;2.0654,3.1343,0;2.5135,2.6384,0;4.4492,3.505,0;4.3769,4.1705,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-2.7121,-4.2794,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;3.4784,1.1075,0;2.5273,1.4166,0;3.7885,-2.2445,0;-3.0972,-2.4275,0;4.0007,2.7236,0;

Duplicates CHEMBL5186293_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p7.sdf

Formula	C₂₈H₃₉N₅O₂
MW	477.65
InChIKey	JDXYNXZYMLETKP-MQYPLQRMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.7451
PSA	58.88
MR	153.333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	321.4755
PM7_Total_Energy_ev	-5471.86883
PM7_Electronic_Energy_ev	-53792.66223
PM7_Dipole_Debye	17.40465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.974
PM7_LUMO_Energy_ev	-5.405
PM7_COSMO_Area_square_ang	502.41
PM7_COSMO_Volue_cubic_ang	599.14
PM7_Electron_Affinity_ev	5.405
PM7_Ionization_Energy_ev	12.974
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-9.1895
PM7_Electronigativity_ev	9.1895
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	11.156944147179283
OPENEYE_Name	2-[7-(4-cyclopentylpiperazin-4-ium-1-yl)-3-(pyrrolidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-5-methoxy-phenol
SMILES	c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CC[NH+](CC4)C5CCCC5)C[NH+]6CCCC6)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)c1nc2n(c1C[NH+]1CCCC1)ccc(c2)N1CC[NH+](CC1)C1CCCC1
InChI	1/C28H37N5O2/c1-35-23-8-9-24(26(34)19-23)28-25(20-30-11-4-5-12-30)33-13-10-22(18-27(33)29-28)32-16-14-31(15-17-32)21-6-2-3-7-21/h8-10,13,18-19,21,34H,2-7,11-12,14-17,20H2,1H3/p+2/fC28H39N5O2/h30-31H/q+2
InChI_3D	1S/C28H37N5O2/c1-35-23-8-9-24(26(34)19-23)28-25(20-30-11-4-5-12-30)33-13-10-22(18-27(33)29-28)32-16-14-31(15-17-32)21-6-2-3-7-21/h8-10,13,18-19,21,34H,2-7,11-12,14-17,20H2,1H3/p+2
AuxInfo	1/1/N:27,14,15,16,17,18,19,2,1,11,20,21,12,24,25,22,23,10,3,28,26,13,5,4,8,6,9,7,29,33,32,31,30,34,35/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;s9;;d11;d10s11;;s14;;s16;s14;s15;s16;s17;;;s22;s23;s18s19;;s8;s7d9;s8s9s12;s13s22s23;s24s25s26;s20s21s28;s6;s5s27;s1;s2;s3;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s34;s32;s33;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-4.79,-4.4469,0;-4.3183,-5.3305,0;2.4562,4.1296,0;3.3702,4.5389,0;-4.0972,-3.7238,0;-3.3297,-5.1525,0;2.5654,3.1357,0;4.0438,3.7976,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-3.1979,-4.161,0;7.7871,.3782,0;3.0028,1.262,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;3.5437,2.9264,0;4.2885,-2.243,0;7.2909,-.49,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-5.2039,-4.7275,0;-5.1126,-4.0649,0;-4.1791,-5.8107,0;-4.7815,-5.5189,0;2.3002,4.6047,0;1.9675,4.0237,0;3.7736,4.8343,0;3.119,4.9712,0;-4.4922,-3.4172,0;-3.8332,-3.2992,0;-2.83,-5.1669,0;-3.2924,-5.6511,0;2.0654,3.1343,0;2.5135,2.6384,0;4.4492,3.505,0;4.3769,4.1705,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-2.7121,-4.2794,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;3.4784,1.1075,0;2.5273,1.4166,0;3.7885,-2.2445,0;-3.0972,-2.4275,0;4.0007,2.7236,0;
Duplicates	CHEMBL5186293_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p7.sdf