CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17018_p7 (13262)

Formula C₂₅H₃₄N₇O₃

MW 480.59

InChIKey RSMYFSPOTCDHHJ-KFSVXRLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.2132

PSA 89.53

MR 144.022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.31628

PM7_Total_Energy_ev -5708.79773

PM7_Electronic_Energy_ev -51748.9156

PM7_Dipole_Debye 27.75655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev -4.361

PM7_COSMO_Area_square_ang 503

PM7_COSMO_Volue_cubic_ang 581.42

PM7_Electron_Affinity_ev 4.361

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 5.757

PM7_Global_Hardness_ev 2.8785

PM7_Global_Softness_ev 0.3474031613687685

PM7_Chemical_Potential_ev -7.2395

PM7_Electronigativity_ev 7.2395

PM7_Back_Donation_Energy_ev -0.719625

PM7_Electrophilicity_ev 9.103762419663019

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-4-ium-2-one

SMILES c1cc(ccc1C2CCN(CC2)c3ccc4nnc(n4n3)OC)OCC[NH+]5CCN(C(=O)C5C)C

Canonical_SMILES COc1nnc2n1nc(cc2)N1CCC(CC1)c1ccc(cc1)OCC[N@H+]1CCN(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/p+1/fC25H34N7O3/h30H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-4.1881,-4.3306,0;-2.5574,-4.9233,0;-4.5314,-5.2753,0;-2.9008,-5.868,0;-3.2028,-4.1594,0;-3.8896,-6.0488,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-8.7979,-6.1327,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-9.6676,-7.6337,0;-8.7979,-8.1376,0;-2.605,-2.5147,0;-7.9282,-6.6365,0;-7.3304,-4.9918,0;-10.5286,-6.1325,0;3.9809,-2.4774,0;-6.2006,-7.3368,0;-5.2159,-7.1627,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-9.6633,-6.6338,0;-7.9239,-7.6415,0;-8.7978,-5.1327,0;-4.2312,-6.9887,0;3.0028,-2.2695,0;-4.5091,-3.9472,0;-2.0652,-4.8355,0;-5.0241,-5.3609,0;-2.5781,-6.25,0;.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;-9.8397,-8.1032,0;-10.1597,-7.5453,0;-8.4785,-8.5223,0;-9.1206,-8.5195,0;-3.0976,-2.429,0;-7.4356,-6.7222,0;-7.8003,-4.821,0;-6.8605,-5.1626,0;-7.1596,-4.5219,0;-10.7792,-6.5651,0;-10.2779,-5.6998,0;-10.9612,-5.8818,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;-6.1136,-7.8292,0;-6.2877,-6.8445,0;-5.1289,-7.6551,0;-5.3029,-6.6704,0;-7.7545,-8.1119,0;

Duplicates DB17018_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p7.sdf

Formula	C₂₅H₃₄N₇O₃
MW	480.59
InChIKey	RSMYFSPOTCDHHJ-KFSVXRLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.2132
PSA	89.53
MR	144.022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.31628
PM7_Total_Energy_ev	-5708.79773
PM7_Electronic_Energy_ev	-51748.9156
PM7_Dipole_Debye	27.75655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	-4.361
PM7_COSMO_Area_square_ang	503
PM7_COSMO_Volue_cubic_ang	581.42
PM7_Electron_Affinity_ev	4.361
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	5.757
PM7_Global_Hardness_ev	2.8785
PM7_Global_Softness_ev	0.3474031613687685
PM7_Chemical_Potential_ev	-7.2395
PM7_Electronigativity_ev	7.2395
PM7_Back_Donation_Energy_ev	-0.719625
PM7_Electrophilicity_ev	9.103762419663019
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-4-ium-2-one
SMILES	c1cc(ccc1C2CCN(CC2)c3ccc4nnc(n4n3)OC)OCC[NH+]5CCN(C(=O)C5C)C
Canonical_SMILES	COc1nnc2n1nc(cc2)N1CCC(CC1)c1ccc(cc1)OCC[N@H+]1CCN(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/p+1/fC25H34N7O3/h30H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-4.1881,-4.3306,0;-2.5574,-4.9233,0;-4.5314,-5.2753,0;-2.9008,-5.868,0;-3.2028,-4.1594,0;-3.8896,-6.0488,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-8.7979,-6.1327,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-9.6676,-7.6337,0;-8.7979,-8.1376,0;-2.605,-2.5147,0;-7.9282,-6.6365,0;-7.3304,-4.9918,0;-10.5286,-6.1325,0;3.9809,-2.4774,0;-6.2006,-7.3368,0;-5.2159,-7.1627,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-9.6633,-6.6338,0;-7.9239,-7.6415,0;-8.7978,-5.1327,0;-4.2312,-6.9887,0;3.0028,-2.2695,0;-4.5091,-3.9472,0;-2.0652,-4.8355,0;-5.0241,-5.3609,0;-2.5781,-6.25,0;.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;-9.8397,-8.1032,0;-10.1597,-7.5453,0;-8.4785,-8.5223,0;-9.1206,-8.5195,0;-3.0976,-2.429,0;-7.4356,-6.7222,0;-7.8003,-4.821,0;-6.8605,-5.1626,0;-7.1596,-4.5219,0;-10.7792,-6.5651,0;-10.2779,-5.6998,0;-10.9612,-5.8818,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;-6.1136,-7.8292,0;-6.2877,-6.8445,0;-5.1289,-7.6551,0;-5.3029,-6.6704,0;-7.7545,-8.1119,0;
Duplicates	DB17018_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17018_p7.sdf