CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199759_p7 (2542754)

Formula C₂₆H₃₀N₅O₂

MW 444.56

InChIKey DUSWWKGTWIFTNE-XSSGZPOLNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.3159

PSA 65.98

MR 131.449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.01314

PM7_Total_Energy_ev -5110.2432

PM7_Electronic_Energy_ev -45690.76668

PM7_Dipole_Debye 14.63237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.533

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 479.38

PM7_COSMO_Volue_cubic_ang 549.88

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 11.533

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -7.7185

PM7_Electronigativity_ev 7.7185

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 7.809049973784244

OPENEYE_Name 6-[3-(4-benzhydryloxypiperidin-1-ium-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine

SMILES c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCOc4ccc5nncn5n4

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)O[C@@H]1CC[N@H+](CC1)CCCOc1ccc2n(n1)cnn2

InChI 1/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2/p+1/fC26H30N5O2/h30H/q+1

InChI_3D 1S/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,23,7,8,9,10,15,16,18,19,24,20,21,25,11,12,13,22,14,17,26,27,28,29,31,30,32,33/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)(21,22)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;s14;d15;s16;;;s18;s19;s18s19;;s23;s23;s12s13;d11;d14s27;d17;s11s14s29;s20s21s24;s17s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:-2.1618,-14.3067,0;-5.9164,-10.5406,0;-3.0285,-13.8079,0;-1.2935,-13.8106,0;-5.4176,-9.6738,0;-5.4202,-11.4088,0;-3.027,-12.8027,0;-1.292,-12.8054,0;-4.4124,-9.6754,0;-4.415,-11.4104,0;2.6938,-1.3184,0;-2.1587,-12.2963,0;-3.906,-10.5436,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.496,-6.8574,0;-1.1676,-7.9734,0;-1.8495,-6.0878,0;-.521,-7.2037,0;-2.1518,-7.7963,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;-2.156,-10.5463,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8587,-6.257,0;-.8653,-1.507,0;-2.1545,-9.5463,0;-2.1625,-14.8067,0;-6.4164,-10.5398,0;-3.4615,-14.0579,0;-.8612,-14.0618,0;-5.6675,-9.2408,0;-5.6715,-11.8411,0;-3.4603,-12.5533,0;-.8578,-12.5573,0;-4.163,-9.242,0;-4.167,-11.8445,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-2.9287,-7.108,0;-2.8176,-6.4745,0;-.7349,-8.2241,0;-1.3397,-8.4428,0;-2.2828,-5.8384,0;-1.68,-5.6173,0;-.0869,-6.9557,0;-.2006,-7.5876,0;-2.6442,-7.8834,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.656,-10.5471,0;-.366,-6.1714,0;

Duplicates CHEMBL5199759_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.sdf

Formula	C₂₆H₃₀N₅O₂
MW	444.56
InChIKey	DUSWWKGTWIFTNE-XSSGZPOLNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.3159
PSA	65.98
MR	131.449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.01314
PM7_Total_Energy_ev	-5110.2432
PM7_Electronic_Energy_ev	-45690.76668
PM7_Dipole_Debye	14.63237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.533
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	479.38
PM7_COSMO_Volue_cubic_ang	549.88
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	11.533
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-7.7185
PM7_Electronigativity_ev	7.7185
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	7.809049973784244
OPENEYE_Name	6-[3-(4-benzhydryloxypiperidin-1-ium-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCOc4ccc5nncn5n4
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)O[C@@H]1CC[N@H+](CC1)CCCOc1ccc2n(n1)cnn2
InChI	1/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2/p+1/fC26H30N5O2/h30H/q+1
InChI_3D	1S/C26H29N5O2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)33-23-14-17-30(18-15-23)16-7-19-32-25-13-12-24-28-27-20-31(24)29-25/h1-6,8-13,20,23,26H,7,14-19H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,23,7,8,9,10,15,16,18,19,24,20,21,25,11,12,13,22,14,17,26,27,28,29,31,30,32,33/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)(21,22)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;s14;d15;s16;;;s18;s19;s18s19;;s23;s23;s12s13;d11;d14s27;d17;s11s14s29;s20s21s24;s17s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:-2.1618,-14.3067,0;-5.9164,-10.5406,0;-3.0285,-13.8079,0;-1.2935,-13.8106,0;-5.4176,-9.6738,0;-5.4202,-11.4088,0;-3.027,-12.8027,0;-1.292,-12.8054,0;-4.4124,-9.6754,0;-4.415,-11.4104,0;2.6938,-1.3184,0;-2.1587,-12.2963,0;-3.906,-10.5436,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.496,-6.8574,0;-1.1676,-7.9734,0;-1.8495,-6.0878,0;-.521,-7.2037,0;-2.1518,-7.7963,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;-2.156,-10.5463,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8587,-6.257,0;-.8653,-1.507,0;-2.1545,-9.5463,0;-2.1625,-14.8067,0;-6.4164,-10.5398,0;-3.4615,-14.0579,0;-.8612,-14.0618,0;-5.6675,-9.2408,0;-5.6715,-11.8411,0;-3.4603,-12.5533,0;-.8578,-12.5573,0;-4.163,-9.242,0;-4.167,-11.8445,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-2.9287,-7.108,0;-2.8176,-6.4745,0;-.7349,-8.2241,0;-1.3397,-8.4428,0;-2.2828,-5.8384,0;-1.68,-5.6173,0;-.0869,-6.9557,0;-.2006,-7.5876,0;-2.6442,-7.8834,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.656,-10.5471,0;-.366,-6.1714,0;
Duplicates	CHEMBL5199759_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p7.sdf