CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199759_p0 (2542753)

Formula C₂₆H₂₉N₅O₂

MW 443.55

InChIKey DUSWWKGTWIFTNE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.1017

PSA 64.78

MR 130.486

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.16062

PM7_Total_Energy_ev -5103.05546

PM7_Electronic_Energy_ev -45215.41918

PM7_Dipole_Debye 9.4192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 479.03

PM7_COSMO_Volue_cubic_ang 547.7

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 3.244085103692463

OPENEYE_Name 6-[3-(4-benzhydryloxy-1-piperidyl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine

SMILES c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCOc4ccc5nncn5n4

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)OC1CCN(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

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

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.3301,-12.5028,0;-1.9679,-12.0417,0;2.3458,-12.6798,0;3.6744,-11.564,0;-2.1448,-11.0574,0;-1.029,-12.386,0;1.6994,-11.91,0;3.028,-10.7942,0;-1.3751,-10.4109,0;-.2593,-11.7395,0;2.6938,-1.3184,0;2.0371,-10.9634,0;-.4284,-10.7487,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-1.7251,-7.0211,0;.0099,-7.0187,0;-1.7265,-6.0159,0;.0085,-6.0135,0;-.8569,-7.5174,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;.9117,-9.6233,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8597,-5.507,0;-.8653,-1.507,0;.2686,-8.8575,0;3.6516,-12.8857,0;-2.3508,-12.3632,0;2.1757,-13.15,0;4.1669,-11.4776,0;-2.615,-10.8873,0;-.9427,-12.8785,0;1.2072,-11.9985,0;3.2002,-10.3248,0;-1.4636,-9.9188,0;.2101,-11.9117,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-1.8945,-7.4915,0;-2.2177,-6.9355,0;.5023,-6.9317,0;.1807,-7.4886,0;-2.2186,-6.1044,0;-1.9,-5.547,0;.1807,-5.5441,0;.5009,-6.1006,0;-1.1774,-7.9012,0;-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;1.2946,-9.3017,0;

Duplicates CHEMBL5199759_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p0.sdf

Formula	C₂₆H₂₉N₅O₂
MW	443.55
InChIKey	DUSWWKGTWIFTNE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.1017
PSA	64.78
MR	130.486
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.16062
PM7_Total_Energy_ev	-5103.05546
PM7_Electronic_Energy_ev	-45215.41918
PM7_Dipole_Debye	9.4192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	479.03
PM7_COSMO_Volue_cubic_ang	547.7
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	3.244085103692463
OPENEYE_Name	6-[3-(4-benzhydryloxy-1-piperidyl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCOc4ccc5nncn5n4
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)OC1CCN(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
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
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.3301,-12.5028,0;-1.9679,-12.0417,0;2.3458,-12.6798,0;3.6744,-11.564,0;-2.1448,-11.0574,0;-1.029,-12.386,0;1.6994,-11.91,0;3.028,-10.7942,0;-1.3751,-10.4109,0;-.2593,-11.7395,0;2.6938,-1.3184,0;2.0371,-10.9634,0;-.4284,-10.7487,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-1.7251,-7.0211,0;.0099,-7.0187,0;-1.7265,-6.0159,0;.0085,-6.0135,0;-.8569,-7.5174,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;.9117,-9.6233,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8597,-5.507,0;-.8653,-1.507,0;.2686,-8.8575,0;3.6516,-12.8857,0;-2.3508,-12.3632,0;2.1757,-13.15,0;4.1669,-11.4776,0;-2.615,-10.8873,0;-.9427,-12.8785,0;1.2072,-11.9985,0;3.2002,-10.3248,0;-1.4636,-9.9188,0;.2101,-11.9117,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-1.8945,-7.4915,0;-2.2177,-6.9355,0;.5023,-6.9317,0;.1807,-7.4886,0;-2.2186,-6.1044,0;-1.9,-5.547,0;.1807,-5.5441,0;.5009,-6.1006,0;-1.1774,-7.9012,0;-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;1.2946,-9.3017,0;
Duplicates	CHEMBL5199759_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199759_p0.sdf