CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17018_p0 (13261)

Formula C₂₅H₃₃N₇O₃

MW 479.58

InChIKey RSMYFSPOTCDHHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 1.999

PSA 88.33

MR 143.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.54162

PM7_Total_Energy_ev -5702.11217

PM7_Electronic_Energy_ev -51001.85016

PM7_Dipole_Debye 5.95341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 501.77

PM7_COSMO_Volue_cubic_ang 577.8

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.856240102130879

OPENEYE_Name (3~{R},4~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one

SMILES c1cc(ccc1C2CCN(CC2)c3ccc4nnc(n4n3)OC)OCCN5CCN(C(=O)C5C)C

Canonical_SMILES COc1nnc2n1nc(cc2)N1CCC(CC1)c1ccc(cc1)OCCN1CCN(C(=O)[C@H]1C)C

InChI 1/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3

InChI_3D 1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,9,10,13,14,15,16,17,18,24,25,20,5,19,6,7,11,12,8,26,27,28,31,32,30,29,33,35,34/E:(4,5)(6,7)(10,11)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d9;s10;;;;s13;s14;;s17;s5s13s14;s12;s20;;;;s24;d7;d8s26;d11;s7s8s28;s11s15s16;s12s17s22;s18s20s24;d12;s6s25;s8s23;s1;s2;s3;s4;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-2.3012,-4.2184,0;-3.9318,-3.6257,0;-2.6446,-5.1631,0;-4.2752,-4.5704,0;-2.9466,-3.4545,0;-3.6334,-5.344,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-7.1538,-9.1267,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-6.0382,-10.4551,0;-5.2685,-9.8087,0;-2.605,-2.5147,0;-6.3842,-8.4803,0;-7.1517,-7.8393,0;-7.7428,-10.7541,0;3.9809,-2.4774,0;-4.0976,-7.6927,0;-3.3319,-7.0496,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-6.977,-10.1109,0;-5.4377,-8.8181,0;-8.0942,-8.7864,0;-3.975,-6.2838,0;3.0028,-2.2695,0;-1.809,-4.1307,0;-4.2529,-3.2424,0;-2.3219,-5.5451,0;-4.7679,-4.656,0;.868,1.0079,0;-.4337,.2487,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3989,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-5.6553,-10.7767,0;-6.2888,-10.8878,0;-4.7981,-9.6393,0;-5.0191,-10.2421,0;-3.0976,-2.429,0;-6.136,-8.0462,0;-7.4722,-8.2231,0;-6.8312,-7.4555,0;-7.5355,-7.5188,0;-7.4213,-11.1369,0;-8.0644,-10.3712,0;-8.1257,-11.0756,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;-3.7761,-8.0756,0;-4.4192,-7.3098,0;-2.949,-6.728,0;-3.0103,-7.4324,0;

Duplicates DB17018_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p0.sdf

Formula	C₂₅H₃₃N₇O₃
MW	479.58
InChIKey	RSMYFSPOTCDHHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	1.999
PSA	88.33
MR	143.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.54162
PM7_Total_Energy_ev	-5702.11217
PM7_Electronic_Energy_ev	-51001.85016
PM7_Dipole_Debye	5.95341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	501.77
PM7_COSMO_Volue_cubic_ang	577.8
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.856240102130879
OPENEYE_Name	(3~{R},4~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
SMILES	c1cc(ccc1C2CCN(CC2)c3ccc4nnc(n4n3)OC)OCCN5CCN(C(=O)C5C)C
Canonical_SMILES	COc1nnc2n1nc(cc2)N1CCC(CC1)c1ccc(cc1)OCCN1CCN(C(=O)[C@H]1C)C
InChI	1/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3
InChI_3D	1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,9,10,13,14,15,16,17,18,24,25,20,5,19,6,7,11,12,8,26,27,28,31,32,30,29,33,35,34/E:(4,5)(6,7)(10,11)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d9;s10;;;;s13;s14;;s17;s5s13s14;s12;s20;;;;s24;d7;d8s26;d11;s7s8s28;s11s15s16;s12s17s22;s18s20s24;d12;s6s25;s8s23;s1;s2;s3;s4;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-2.3012,-4.2184,0;-3.9318,-3.6257,0;-2.6446,-5.1631,0;-4.2752,-4.5704,0;-2.9466,-3.4545,0;-3.6334,-5.344,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-7.1538,-9.1267,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-6.0382,-10.4551,0;-5.2685,-9.8087,0;-2.605,-2.5147,0;-6.3842,-8.4803,0;-7.1517,-7.8393,0;-7.7428,-10.7541,0;3.9809,-2.4774,0;-4.0976,-7.6927,0;-3.3319,-7.0496,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-6.977,-10.1109,0;-5.4377,-8.8181,0;-8.0942,-8.7864,0;-3.975,-6.2838,0;3.0028,-2.2695,0;-1.809,-4.1307,0;-4.2529,-3.2424,0;-2.3219,-5.5451,0;-4.7679,-4.656,0;.868,1.0079,0;-.4337,.2487,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3989,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;-5.6553,-10.7767,0;-6.2888,-10.8878,0;-4.7981,-9.6393,0;-5.0191,-10.2421,0;-3.0976,-2.429,0;-6.136,-8.0462,0;-7.4722,-8.2231,0;-6.8312,-7.4555,0;-7.5355,-7.5188,0;-7.4213,-11.1369,0;-8.0644,-10.3712,0;-8.1257,-11.0756,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;-3.7761,-8.0756,0;-4.4192,-7.3098,0;-2.949,-6.728,0;-3.0103,-7.4324,0;
Duplicates	DB17018_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p0.sdf