CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06152_s0_p7 (5674)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey PTGXAUBQBSGPKF-YUYFKFMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 2.3988

PSA 57.07

MR 91.9812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.44083

PM7_Total_Energy_ev -3455.57912

PM7_Electronic_Energy_ev -26259.26742

PM7_Dipole_Debye 3.43095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.959

PM7_LUMO_Energy_ev -3.384

PM7_COSMO_Area_square_ang 352.01

PM7_COSMO_Volue_cubic_ang 401.39

PM7_Electron_Affinity_ev 3.384

PM7_Ionization_Energy_ev 11.959

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -7.6715

PM7_Electronigativity_ev 7.6715

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 6.863196763848396

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-[(1~{S})-1-methyl-3-phenyl-propyl]ammonium

SMILES c1ccc(cc1)CCC(C)[NH2+]C(C)C(c2ccc(cc2)O)O

Canonical_SMILES C[C@H]([NH2+][C@H]([C@@H](c1ccc(cc1)O)O)C)CCc1ccccc1

InChI 1/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3/p+1/fC19H26NO2/h20H/q+1

InChI_3D 1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3/p+1/t14-,15-,19-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,16,15,6,7,8,9,18,19,10,11,12,17,20,21,22/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;s15;s11;s13s16;s14s17;s18s19;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4975,6.1429,0;2.4975,7.8779,0;3.5027,6.1429,0;3.5027,7.8779,0;0,2.0104,0;2,7.0104,0;4.0104,7.0104,0;-1,5.0104,0;-1,7.0104,0;0,3.0104,0;0,4.0104,0;1,7.0104,0;0,5.0104,0;0,7.0104,0;0,6.0104,0;5.0104,7.0104,0;1,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2469,5.7103,0;2.2469,8.3105,0;3.7514,5.7092,0;3.7514,8.3116,0;-1,5.5104,0;-1,4.5104,0;-1.5,5.0104,0;-1,7.5104,0;-1,6.5104,0;-1.5,7.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1,6.5104,0;.5,5.0104,0;0,7.5104,0;.5,6.0104,0;5.2604,6.5774,0;.567,8.2604,0;-.5,6.0104,0;

Duplicates DB06152_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	PTGXAUBQBSGPKF-YUYFKFMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	2.3988
PSA	57.07
MR	91.9812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.44083
PM7_Total_Energy_ev	-3455.57912
PM7_Electronic_Energy_ev	-26259.26742
PM7_Dipole_Debye	3.43095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.959
PM7_LUMO_Energy_ev	-3.384
PM7_COSMO_Area_square_ang	352.01
PM7_COSMO_Volue_cubic_ang	401.39
PM7_Electron_Affinity_ev	3.384
PM7_Ionization_Energy_ev	11.959
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-7.6715
PM7_Electronigativity_ev	7.6715
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	6.863196763848396
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-[(1~{S})-1-methyl-3-phenyl-propyl]ammonium
SMILES	c1ccc(cc1)CCC(C)[NH2+]C(C)C(c2ccc(cc2)O)O
Canonical_SMILES	C[C@H]([NH2+][C@H]([C@@H](c1ccc(cc1)O)O)C)CCc1ccccc1
InChI	1/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3/p+1/fC19H26NO2/h20H/q+1
InChI_3D	1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3/p+1/t14-,15-,19-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,16,15,6,7,8,9,18,19,10,11,12,17,20,21,22/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;s15;s11;s13s16;s14s17;s18s19;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4975,6.1429,0;2.4975,7.8779,0;3.5027,6.1429,0;3.5027,7.8779,0;0,2.0104,0;2,7.0104,0;4.0104,7.0104,0;-1,5.0104,0;-1,7.0104,0;0,3.0104,0;0,4.0104,0;1,7.0104,0;0,5.0104,0;0,7.0104,0;0,6.0104,0;5.0104,7.0104,0;1,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2469,5.7103,0;2.2469,8.3105,0;3.7514,5.7092,0;3.7514,8.3116,0;-1,5.5104,0;-1,4.5104,0;-1.5,5.0104,0;-1,7.5104,0;-1,6.5104,0;-1.5,7.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1,6.5104,0;.5,5.0104,0;0,7.5104,0;.5,6.0104,0;5.2604,6.5774,0;.567,8.2604,0;-.5,6.0104,0;
Duplicates	DB06152_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p7.sdf