CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08543_p0 (8155)

Formula C₂₄H₃₃N₃O₂

MW 395.54

InChIKey BZJHCQBNFUNZPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.6941

PSA 48.83

MR 124.173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.94446

PM7_Total_Energy_ev -4541.82656

PM7_Electronic_Energy_ev -39269.917

PM7_Dipole_Debye 2.31038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 441.48

PM7_COSMO_Volue_cubic_ang 499.06

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.109855152471083

OPENEYE_Name (2~{S})-1-(4-cyclohexylphenoxy)-3-[4-(2-pyridyl)piperazin-1-yl]propan-2-ol

SMILES c1ccnc(c1)N2CCN(CC2)CC(COc3ccc(cc3)C4CCCCC4)O

Canonical_SMILES O[C@@H](CN1CCN(CC1)c1ccccn1)COc1ccc(cc1)C1CCCCC1

InChI 1/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2

InChI_3D 1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1

AuxInfo 1/0/N:12,13,14,1,2,15,16,7,3,4,5,6,8,19,20,17,18,22,23,21,9,24,10,11,25,27,26,28,29/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s12;s12;s13;s14;;;s17;s18;s9s15s16;;;s22s23;d8s11;s11s17s18;s19s20s22;s24;s10s23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s28;/rC:;-.8675,.4975,0;8.6854,2.977,0;9.5573,4.477,0;7.8163,3.4822,0;8.6883,4.9822,0;.8675,.4975,0;-.8675,1.5027,0;9.5515,3.477,0;7.8134,4.4873,0;.8675,1.5027,0;11.7427,.705,0;10.7582,.8806,0;12.3915,1.466,0;10.4191,1.8269,0;12.0523,2.4123,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;11.0644,2.5975,0;4.3463,3.4975,0;6.0813,4.4924,0;5.2138,3.995,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.7164,4.8625,0;6.9488,4.9899,0;0,-.5,0;-1.3001,.2469,0;8.6846,2.477,0;9.9914,4.7251,0;7.3833,3.2322,0;8.6912,5.4822,0;1.3001,.2469,0;-1.3012,1.7514,0;12.1742,.4525,0;11.5698,.2358,0;10.7567,.3806,0;10.2655,.7958,0;12.826,1.7135,0;12.7103,1.0808,0;9.9853,1.5782,0;10.0981,2.2102,0;12.0568,2.9123,0;12.5453,2.4957,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;11.2387,3.0662,0;4.5951,3.0638,0;4.0976,3.9313,0;5.8326,4.9262,0;6.3301,4.0587,0;5.4626,3.5612,0;4.2164,4.864,0;

Duplicates DB08543_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p0.sdf

Formula	C₂₄H₃₃N₃O₂
MW	395.54
InChIKey	BZJHCQBNFUNZPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.6941
PSA	48.83
MR	124.173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.94446
PM7_Total_Energy_ev	-4541.82656
PM7_Electronic_Energy_ev	-39269.917
PM7_Dipole_Debye	2.31038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	441.48
PM7_COSMO_Volue_cubic_ang	499.06
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.109855152471083
OPENEYE_Name	(2~{S})-1-(4-cyclohexylphenoxy)-3-[4-(2-pyridyl)piperazin-1-yl]propan-2-ol
SMILES	c1ccnc(c1)N2CCN(CC2)CC(COc3ccc(cc3)C4CCCCC4)O
Canonical_SMILES	O[C@@H](CN1CCN(CC1)c1ccccn1)COc1ccc(cc1)C1CCCCC1
InChI	1/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2
InChI_3D	1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1
AuxInfo	1/0/N:12,13,14,1,2,15,16,7,3,4,5,6,8,19,20,17,18,22,23,21,9,24,10,11,25,27,26,28,29/E:(2,3)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s12;s12;s13;s14;;;s17;s18;s9s15s16;;;s22s23;d8s11;s11s17s18;s19s20s22;s24;s10s23;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s28;/rC:;-.8675,.4975,0;8.6854,2.977,0;9.5573,4.477,0;7.8163,3.4822,0;8.6883,4.9822,0;.8675,.4975,0;-.8675,1.5027,0;9.5515,3.477,0;7.8134,4.4873,0;.8675,1.5027,0;11.7427,.705,0;10.7582,.8806,0;12.3915,1.466,0;10.4191,1.8269,0;12.0523,2.4123,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;11.0644,2.5975,0;4.3463,3.4975,0;6.0813,4.4924,0;5.2138,3.995,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.7164,4.8625,0;6.9488,4.9899,0;0,-.5,0;-1.3001,.2469,0;8.6846,2.477,0;9.9914,4.7251,0;7.3833,3.2322,0;8.6912,5.4822,0;1.3001,.2469,0;-1.3012,1.7514,0;12.1742,.4525,0;11.5698,.2358,0;10.7567,.3806,0;10.2655,.7958,0;12.826,1.7135,0;12.7103,1.0808,0;9.9853,1.5782,0;10.0981,2.2102,0;12.0568,2.9123,0;12.5453,2.4957,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;11.2387,3.0662,0;4.5951,3.0638,0;4.0976,3.9313,0;5.8326,4.9262,0;6.3301,4.0587,0;5.4626,3.5612,0;4.2164,4.864,0;
Duplicates	DB08543_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p0.sdf