CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187807_p0 (2529743)

Formula C₃₀H₄₁N₅O₃

MW 519.69

InChIKey DODJFSFVLOSCBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.22

logP 4.1164

PSA 54.71

MR 161.61

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.31642

PM7_Total_Energy_ev -6052.81206

PM7_Electronic_Energy_ev -64845.17014

PM7_Dipole_Debye 4.07245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.97

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 494.46

PM7_COSMO_Volue_cubic_ang 656.53

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 7.97

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.266859836065574

OPENEYE_Name 4-[3-[2-[7-(4-cyclopentylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxy-phenoxy]propyl]morpholine

SMILES c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCN(CC4)C5CCCC5)OCCCN6CCOCC6)OC

Canonical_SMILES COc1ccc(c(c1)OCCCN1CCOCC1)c1cn2c(n1)cc(cc2)N1CCN(CC1)C1CCCC1

InChI 1/C30H41N5O3/c1-36-26-7-8-27(29(22-26)38-18-4-10-32-16-19-37-20-17-32)28-23-35-11-9-25(21-30(35)31-28)34-14-12-33(13-15-34)24-5-2-3-6-24/h7-9,11,21-24H,2-6,10,12-20H2,1H3

InChI_3D 1S/C30H41N5O3/c1-36-26-7-8-27(29(22-26)38-18-4-10-32-16-19-37-20-17-32)28-23-35-11-9-25(21-30(35)31-28)34-14-12-33(13-15-34)24-5-2-3-6-24/h7-9,11,21-24H,2-6,10,12-20H2,1H3

AuxInfo 1/0/N:27,14,15,28,16,17,2,1,11,29,12,20,21,18,19,22,23,30,24,25,10,3,4,26,13,6,5,8,7,9,31,35,34,33,32,37,36,38/E:(2,3)(5,6)(12,13)(14,15)(16,17)(19,20)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;s14;s14;s15;;;s18;s19;;;s22;s23;s16s17;;;s28;s28;s8d9;s4s9s12;s13s18s19;s20s21s26;s22s23s29;s24s25;s6s27;s7s30;s1;s2;s3;s4;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;s29;s29;s30;s30;/rC:4.7859,-1.3755,0;5.7859,-1.3755,0;5.7909,.3596,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.5124,0;4.7858,.3684,0;3.2858,-.5036,0;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;-4.5253,-2.4779,0;-4.8588,-4.065,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;7.2983,4.6884,0;5.7982,5.5603,0;7.8034,5.5575,0;6.3034,6.4293,0;-4.1191,-3.3917,0;7.7947,.3471,0;5.2933,2.9651,0;5.7958,3.8296,0;4.7908,2.1005,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.2983,4.6942,0;7.3085,6.4324,0;7.2909,-.5167,0;4.2883,1.2359,0;4.5353,-1.8082,0;6.0347,-1.8092,0;6.0434,.7912,0;2.8483,.7865,0;.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;-4.6298,-1.9889,0;-4.0498,-2.3232,0;-4.4858,-4.398,0;-5.1515,-4.4704,0;-.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;7.2091,4.1964,0;7.7675,4.5156,0;5.4158,5.8824,0;5.4149,5.2392,0;8.1849,5.2342,0;8.1886,5.8763,0;6.3897,6.9218,0;5.8337,6.6008,0;-3.8238,-3.7952,0;7.3628,.599,0;8.2266,.0953,0;8.0466,.7791,0;4.861,3.2163,0;5.7256,2.7138,0;6.2281,3.5784,0;5.3635,4.0809,0;4.3585,2.3517,0;5.223,1.8492,0;

Duplicates CHEMBL5187807_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p0.sdf

Formula	C₃₀H₄₁N₅O₃
MW	519.69
InChIKey	DODJFSFVLOSCBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.22
logP	4.1164
PSA	54.71
MR	161.61
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.31642
PM7_Total_Energy_ev	-6052.81206
PM7_Electronic_Energy_ev	-64845.17014
PM7_Dipole_Debye	4.07245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.97
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	494.46
PM7_COSMO_Volue_cubic_ang	656.53
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	7.97
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.266859836065574
OPENEYE_Name	4-[3-[2-[7-(4-cyclopentylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxy-phenoxy]propyl]morpholine
SMILES	c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCN(CC4)C5CCCC5)OCCCN6CCOCC6)OC
Canonical_SMILES	COc1ccc(c(c1)OCCCN1CCOCC1)c1cn2c(n1)cc(cc2)N1CCN(CC1)C1CCCC1
InChI	1/C30H41N5O3/c1-36-26-7-8-27(29(22-26)38-18-4-10-32-16-19-37-20-17-32)28-23-35-11-9-25(21-30(35)31-28)34-14-12-33(13-15-34)24-5-2-3-6-24/h7-9,11,21-24H,2-6,10,12-20H2,1H3
InChI_3D	1S/C30H41N5O3/c1-36-26-7-8-27(29(22-26)38-18-4-10-32-16-19-37-20-17-32)28-23-35-11-9-25(21-30(35)31-28)34-14-12-33(13-15-34)24-5-2-3-6-24/h7-9,11,21-24H,2-6,10,12-20H2,1H3
AuxInfo	1/0/N:27,14,15,28,16,17,2,1,11,29,12,20,21,18,19,22,23,30,24,25,10,3,4,26,13,6,5,8,7,9,31,35,34,33,32,37,36,38/E:(2,3)(5,6)(12,13)(14,15)(16,17)(19,20)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;s14;s14;s15;;;s18;s19;;;s22;s23;s16s17;;;s28;s28;s8d9;s4s9s12;s13s18s19;s20s21s26;s22s23s29;s24s25;s6s27;s7s30;s1;s2;s3;s4;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;s29;s29;s30;s30;/rC:4.7859,-1.3755,0;5.7859,-1.3755,0;5.7909,.3596,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.5124,0;4.7858,.3684,0;3.2858,-.5036,0;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;-4.5253,-2.4779,0;-4.8588,-4.065,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;7.2983,4.6884,0;5.7982,5.5603,0;7.8034,5.5575,0;6.3034,6.4293,0;-4.1191,-3.3917,0;7.7947,.3471,0;5.2933,2.9651,0;5.7958,3.8296,0;4.7908,2.1005,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.2983,4.6942,0;7.3085,6.4324,0;7.2909,-.5167,0;4.2883,1.2359,0;4.5353,-1.8082,0;6.0347,-1.8092,0;6.0434,.7912,0;2.8483,.7865,0;.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;-4.6298,-1.9889,0;-4.0498,-2.3232,0;-4.4858,-4.398,0;-5.1515,-4.4704,0;-.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;7.2091,4.1964,0;7.7675,4.5156,0;5.4158,5.8824,0;5.4149,5.2392,0;8.1849,5.2342,0;8.1886,5.8763,0;6.3897,6.9218,0;5.8337,6.6008,0;-3.8238,-3.7952,0;7.3628,.599,0;8.2266,.0953,0;8.0466,.7791,0;4.861,3.2163,0;5.7256,2.7138,0;6.2281,3.5784,0;5.3635,4.0809,0;4.3585,2.3517,0;5.223,1.8492,0;
Duplicates	CHEMBL5187807_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p0.sdf