CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06152_s0_p0 (5673)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey PTGXAUBQBSGPKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.8159

PSA 52.49

MR 90.7235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.55575

PM7_Total_Energy_ev -3448.05638

PM7_Electronic_Energy_ev -25850.59158

PM7_Dipole_Debye 2.19197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 350.93

PM7_COSMO_Volue_cubic_ang 400.39

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 2.2890247361477574

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

SMILES c1ccc(cc1)CCC(C)NC(C)C(c2ccc(cc2)O)O

Canonical_SMILES C[C@H](N[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

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/t14-,15-,19-/m0/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0064,8.7566,0;2.509,7.8891,0;1.509,9.6271,0;3.0116,8.7596,0;0,2.0104,0;1.509,7.892,0;2.5142,9.633,0;-1,5.0104,0;2.366,5.3764,0;0,3.0104,0;0,4.0104,0;.634,6.3764,0;0,5.0104,0;1.5,5.8764,0;1,5.0104,0;3.0142,10.4991,0;-.2321,6.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5064,8.7558,0;2.7584,7.4557,0;1.2578,10.0594,0;3.5116,8.7581,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;2.616,5.8094,0;2.116,4.9434,0;2.799,5.1264,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.384,5.9434,0;0,5.5104,0;1.75,6.3094,0;1.25,4.5774,0;2.7642,10.9321,0;-.6651,6.6264,0;

Duplicates DB06152_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	PTGXAUBQBSGPKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.8159
PSA	52.49
MR	90.7235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.55575
PM7_Total_Energy_ev	-3448.05638
PM7_Electronic_Energy_ev	-25850.59158
PM7_Dipole_Debye	2.19197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	350.93
PM7_COSMO_Volue_cubic_ang	400.39
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	2.2890247361477574
OPENEYE_Name	4-[(1~{R},2~{S})-1-hydroxy-2-[[(1~{S})-1-methyl-3-phenyl-propyl]amino]propyl]phenol
SMILES	c1ccc(cc1)CCC(C)NC(C)C(c2ccc(cc2)O)O
Canonical_SMILES	C[C@H](N[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
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/t14-,15-,19-/m0/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0064,8.7566,0;2.509,7.8891,0;1.509,9.6271,0;3.0116,8.7596,0;0,2.0104,0;1.509,7.892,0;2.5142,9.633,0;-1,5.0104,0;2.366,5.3764,0;0,3.0104,0;0,4.0104,0;.634,6.3764,0;0,5.0104,0;1.5,5.8764,0;1,5.0104,0;3.0142,10.4991,0;-.2321,6.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5064,8.7558,0;2.7584,7.4557,0;1.2578,10.0594,0;3.5116,8.7581,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;2.616,5.8094,0;2.116,4.9434,0;2.799,5.1264,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.384,5.9434,0;0,5.5104,0;1.75,6.3094,0;1.25,4.5774,0;2.7642,10.9321,0;-.6651,6.6264,0;
Duplicates	DB06152_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06152_s0_p0.sdf