CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186293_p0 (2528135)

Formula C₂₈H₃₇N₅O₂

MW 475.63

InChIKey JDXYNXZYMLETKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.3167

PSA 56.48

MR 151.408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.28955

PM7_Total_Energy_ev -5458.47768

PM7_Electronic_Energy_ev -52738.15109

PM7_Dipole_Debye 2.9946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.687

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 500

PM7_COSMO_Volue_cubic_ang 592.92

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 7.687

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -3.8305

PM7_Electronigativity_ev 3.8305

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 1.9023376442370024

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

SMILES c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CCN(CC4)C5CCCC5)CN6CCCC6)O)OC

Canonical_SMILES COc1ccc(c(c1)O)c1nc2n(c1CN1CCCC1)ccc(c2)N1CCN(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

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

AuxInfo 1/0/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)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.521,-2.5846,0;-5.7295,-3.5642,0;4.2669,3.5239,0;3.3149,3.8349,0;-4.5253,-2.4779,0;-4.8588,-4.065,0;4.2627,2.524,0;2.723,3.027,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-4.1191,-3.3917,0;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;3.3119,2.2131,0;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;-6.0183,-2.5325,0;-5.5216,-2.0846,0;-5.9324,-4.0212,0;-6.2051,-3.4099,0;4.3721,4.0128,0;4.764,3.47,0;2.8827,4.0863,0;3.5194,4.2912,0;-4.6298,-1.9889,0;-4.0498,-2.3232,0;-4.4858,-4.398,0;-5.1515,-4.4704,0;4.7601,2.5752,0;4.3666,2.0349,0;2.3506,2.6934,0;2.3525,3.3628,0;-.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;-3.8238,-3.7952,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7885,-2.2445,0;

Duplicates CHEMBL5186293_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p0.sdf

Formula	C₂₈H₃₇N₅O₂
MW	475.63
InChIKey	JDXYNXZYMLETKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.3167
PSA	56.48
MR	151.408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.28955
PM7_Total_Energy_ev	-5458.47768
PM7_Electronic_Energy_ev	-52738.15109
PM7_Dipole_Debye	2.9946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.687
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	500
PM7_COSMO_Volue_cubic_ang	592.92
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	7.687
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-3.8305
PM7_Electronigativity_ev	3.8305
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	1.9023376442370024
OPENEYE_Name	2-[7-(4-cyclopentylpiperazin-1-yl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-5-methoxy-phenol
SMILES	c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CCN(CC4)C5CCCC5)CN6CCCC6)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)c1nc2n(c1CN1CCCC1)ccc(c2)N1CCN(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
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
AuxInfo	1/0/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)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.521,-2.5846,0;-5.7295,-3.5642,0;4.2669,3.5239,0;3.3149,3.8349,0;-4.5253,-2.4779,0;-4.8588,-4.065,0;4.2627,2.524,0;2.723,3.027,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-4.1191,-3.3917,0;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;3.3119,2.2131,0;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;-6.0183,-2.5325,0;-5.5216,-2.0846,0;-5.9324,-4.0212,0;-6.2051,-3.4099,0;4.3721,4.0128,0;4.764,3.47,0;2.8827,4.0863,0;3.5194,4.2912,0;-4.6298,-1.9889,0;-4.0498,-2.3232,0;-4.4858,-4.398,0;-5.1515,-4.4704,0;4.7601,2.5752,0;4.3666,2.0349,0;2.3506,2.6934,0;2.3525,3.3628,0;-.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;-3.8238,-3.7952,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7885,-2.2445,0;
Duplicates	CHEMBL5186293_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186293_p0.sdf