CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08543_p7 (8156)

Formula C₂₄H₃₄N₃O₂

MW 396.55

InChIKey BZJHCQBNFUNZPJ-VXMFDGNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.9083

PSA 50.03

MR 125.136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.81614

PM7_Total_Energy_ev -4549.23184

PM7_Electronic_Energy_ev -41346.88023

PM7_Dipole_Debye 10.50116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.536

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 431.54

PM7_COSMO_Volue_cubic_ang 507.29

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 11.536

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -7.6205

PM7_Electronigativity_ev 7.6205

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 7.415658313114545

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

SMILES c1ccnc(c1)N2CC[NH+](CC2)CC(COc3ccc(cc3)C4CCCCC4)O

Canonical_SMILES O[C@@H](C[NH+]1CCN(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/p+1/fC24H34N3O2/h26H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;-.8675,.4975,0;7.7329,7.0413,0;7.4334,8.7503,0;6.7428,6.8678,0;6.4433,8.5767,0;.8675,.4975,0;-.8675,1.5027,0;8.0732,7.9817,0;6.093,7.6346,0;.8675,1.5027,0;11.535,7.2734,0;10.6689,6.7735,0;11.5409,8.2734,0;9.7999,7.2787,0;10.6718,8.7786,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;9.7969,8.2838,0;4.0791,4.644,0;4.765,6.5226,0;4.422,5.5833,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;3.4827,5.9263,0;5.108,7.462,0;0,-.5,0;-1.3001,.2469,0;8.0545,6.6584,0;7.6056,9.2197,0;6.5727,6.3976,0;6.1234,8.961,0;1.3001,.2469,0;-1.3012,1.7514,0;12.0277,7.3583,0;11.705,6.8032,0;10.9899,6.3901,0;10.3467,6.3911,0;11.7137,8.7426,0;12.0328,8.1842,0;9.6284,6.809,0;9.3074,7.365,0;10.3531,9.1639,0;10.9951,9.16,0;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;9.6282,8.7545,0;4.5487,4.4725,0;3.6094,4.8154,0;4.2954,6.6941,0;5.2347,6.3511,0;4.8917,5.4118,0;3.0993,5.6053,0;3.9708,2.9109,0;

Duplicates DB08543_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p7.sdf

Formula	C₂₄H₃₄N₃O₂
MW	396.55
InChIKey	BZJHCQBNFUNZPJ-VXMFDGNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.9083
PSA	50.03
MR	125.136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.81614
PM7_Total_Energy_ev	-4549.23184
PM7_Electronic_Energy_ev	-41346.88023
PM7_Dipole_Debye	10.50116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.536
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	431.54
PM7_COSMO_Volue_cubic_ang	507.29
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	11.536
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-7.6205
PM7_Electronigativity_ev	7.6205
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	7.415658313114545
OPENEYE_Name	(2~{S})-1-(4-cyclohexylphenoxy)-3-[4-(2-pyridyl)piperazin-1-ium-1-yl]propan-2-ol
SMILES	c1ccnc(c1)N2CC[NH+](CC2)CC(COc3ccc(cc3)C4CCCCC4)O
Canonical_SMILES	O[C@@H](C[NH+]1CCN(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/p+1/fC24H34N3O2/h26H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;-.8675,.4975,0;7.7329,7.0413,0;7.4334,8.7503,0;6.7428,6.8678,0;6.4433,8.5767,0;.8675,.4975,0;-.8675,1.5027,0;8.0732,7.9817,0;6.093,7.6346,0;.8675,1.5027,0;11.535,7.2734,0;10.6689,6.7735,0;11.5409,8.2734,0;9.7999,7.2787,0;10.6718,8.7786,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;9.7969,8.2838,0;4.0791,4.644,0;4.765,6.5226,0;4.422,5.5833,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;3.4827,5.9263,0;5.108,7.462,0;0,-.5,0;-1.3001,.2469,0;8.0545,6.6584,0;7.6056,9.2197,0;6.5727,6.3976,0;6.1234,8.961,0;1.3001,.2469,0;-1.3012,1.7514,0;12.0277,7.3583,0;11.705,6.8032,0;10.9899,6.3901,0;10.3467,6.3911,0;11.7137,8.7426,0;12.0328,8.1842,0;9.6284,6.809,0;9.3074,7.365,0;10.3531,9.1639,0;10.9951,9.16,0;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;9.6282,8.7545,0;4.5487,4.4725,0;3.6094,4.8154,0;4.2954,6.6941,0;5.2347,6.3511,0;4.8917,5.4118,0;3.0993,5.6053,0;3.9708,2.9109,0;
Duplicates	DB08543_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08543_p7.sdf