CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187807_p7 (2529744)

Formula C₃₀H₄₄N₅O₃

MW 522.71

InChIKey DODJFSFVLOSCBU-XWZCNUJENA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.55

logP 4.759

PSA 60.01

MR 164.498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 507.26375

PM7_Total_Energy_ev -6070.21366

PM7_Electronic_Energy_ev -59206.5884

PM7_Dipole_Debye 9.80693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.292

PM7_LUMO_Energy_ev -8.021

PM7_COSMO_Area_square_ang 568.38

PM7_COSMO_Volue_cubic_ang 652.37

PM7_Electron_Affinity_ev 8.021

PM7_Ionization_Energy_ev 15.292

PM7_Energy_Gap_ev 7.271

PM7_Global_Hardness_ev 3.6355

PM7_Global_Softness_ev 0.2750653280154037

PM7_Chemical_Potential_ev -11.6565

PM7_Electronigativity_ev 11.6565

PM7_Back_Donation_Energy_ev -0.908875

PM7_Electrophilicity_ev 18.68711212350433

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

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CC[NH+](CC4)C5CCCC5)OCCC[NH+]6CCOCC6)OC

Canonical_SMILES COc1ccc(c(c1)OCCC[NH+]1CCOCC1)c1cn2c([nH]1)cc(cc2)N1CC[NH+](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/p+3/fC30H44N5O3/h31-33H/q+3

InChI_3D 1S/C30H42N5O3/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/h7-9,11,21-24,31H,2-6,10,12-20H2,1H3/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s34;s35;/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;-4.79,-4.4469,0;-4.3183,-5.3305,0;-4.0972,-3.7238,0;-3.3297,-5.1525,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;7.4455,5.9803,0;5.7358,5.6856,0;7.2748,6.9709,0;5.565,6.6762,0;-3.1979,-4.161,0;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;6.6751,5.3426,0;6.3337,7.3238,0;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;-5.2039,-4.7275,0;-5.1126,-4.0649,0;-4.1791,-5.8107,0;-4.7815,-5.5189,0;-4.4922,-3.4172,0;-3.8332,-3.2992,0;-2.83,-5.1669,0;-3.2924,-5.6511,0;-.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;7.693,5.5458,0;7.9162,6.149,0;5.2358,5.687,0;5.648,5.1933,0;7.7748,6.9679,0;7.3655,7.4626,0;5.315,7.1092,0;5.0949,6.5061,0;-2.7121,-4.2794,0;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;2.8483,-1.7939,0;-3.0972,-2.4275,0;7.0566,5.0194,0;

Duplicates CHEMBL5187807_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p7.sdf

Formula	C₃₀H₄₄N₅O₃
MW	522.71
InChIKey	DODJFSFVLOSCBU-XWZCNUJENA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.55
logP	4.759
PSA	60.01
MR	164.498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	507.26375
PM7_Total_Energy_ev	-6070.21366
PM7_Electronic_Energy_ev	-59206.5884
PM7_Dipole_Debye	9.80693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.292
PM7_LUMO_Energy_ev	-8.021
PM7_COSMO_Area_square_ang	568.38
PM7_COSMO_Volue_cubic_ang	652.37
PM7_Electron_Affinity_ev	8.021
PM7_Ionization_Energy_ev	15.292
PM7_Energy_Gap_ev	7.271
PM7_Global_Hardness_ev	3.6355
PM7_Global_Softness_ev	0.2750653280154037
PM7_Chemical_Potential_ev	-11.6565
PM7_Electronigativity_ev	11.6565
PM7_Back_Donation_Energy_ev	-0.908875
PM7_Electrophilicity_ev	18.68711212350433
OPENEYE_Name	4-[3-[2-[7-(4-cyclopentylpiperazin-4-ium-1-yl)imidazo[1,2-a]pyridin-1-ium-2-yl]-5-methoxy-phenoxy]propyl]morpholin-4-ium
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CC[NH+](CC4)C5CCCC5)OCCC[NH+]6CCOCC6)OC
Canonical_SMILES	COc1ccc(c(c1)OCCC[NH+]1CCOCC1)c1cn2c([nH]1)cc(cc2)N1CC[NH+](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/p+3/fC30H44N5O3/h31-33H/q+3
InChI_3D	1S/C30H42N5O3/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/h7-9,11,21-24,31H,2-6,10,12-20H2,1H3/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s34;s35;/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;-4.79,-4.4469,0;-4.3183,-5.3305,0;-4.0972,-3.7238,0;-3.3297,-5.1525,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;7.4455,5.9803,0;5.7358,5.6856,0;7.2748,6.9709,0;5.565,6.6762,0;-3.1979,-4.161,0;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;6.6751,5.3426,0;6.3337,7.3238,0;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;-5.2039,-4.7275,0;-5.1126,-4.0649,0;-4.1791,-5.8107,0;-4.7815,-5.5189,0;-4.4922,-3.4172,0;-3.8332,-3.2992,0;-2.83,-5.1669,0;-3.2924,-5.6511,0;-.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;7.693,5.5458,0;7.9162,6.149,0;5.2358,5.687,0;5.648,5.1933,0;7.7748,6.9679,0;7.3655,7.4626,0;5.315,7.1092,0;5.0949,6.5061,0;-2.7121,-4.2794,0;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;2.8483,-1.7939,0;-3.0972,-2.4275,0;7.0566,5.0194,0;
Duplicates	CHEMBL5187807_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187807_p7.sdf