CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12608_p0 (10379)

Formula C₁₆H₂₅NO₂

MW 263.38

InChIKey WJIGGYYSZBWCGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.7282

PSA 55.48

MR 78.1112

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.17202

PM7_Total_Energy_ev -3079.87584

PM7_Electronic_Energy_ev -22355.33532

PM7_Dipole_Debye 3.08893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 319.41

PM7_COSMO_Volue_cubic_ang 351.61

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 2.348896811337467

OPENEYE_Name (1~{R})-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol

SMILES c1cc(cc(c1)OCC2CCCCC2)C(CCN)O

Canonical_SMILES NCC[C@H](c1cccc(c1)OCC1CCCCC1)O

InChI 1/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2

InChI_3D 1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1

AuxInfo 1/0/N:7,8,9,1,10,11,2,3,14,15,4,13,12,5,6,16,17,18,19/E:(2,3)(5,6)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10s11;s12;;s14;s5s14;s15;s16;s6s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.0655,6.2759,0;-2.0805,6.1032,0;-3.712,5.513,0;-1.7385,5.1579,0;-3.37,4.5677,0;-2.3816,4.3854,0;-.866,3.5104,0;2.5981,-.505,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.2341,.8615,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,6.5272,0;-2.894,6.7456,0;-2.0804,6.6032,0;-1.588,6.1895,0;-4.1457,5.2642,0;-4.0319,5.8973,0;-1.3055,5.4079,0;-1.4164,4.7755,0;-3.373,4.0677,0;-3.8628,4.4828,0;-2.5544,3.9162,0;-.616,3.9434,0;-1.116,3.0774,0;2.3475,-.9377,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;1.4822,-.4364,0;4.7621,-1.2582,0;4.328,-2.0075,0;2.7341,.8608,0;

Duplicates DB12608_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p0.sdf

Formula	C₁₆H₂₅NO₂
MW	263.38
InChIKey	WJIGGYYSZBWCGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.7282
PSA	55.48
MR	78.1112
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.17202
PM7_Total_Energy_ev	-3079.87584
PM7_Electronic_Energy_ev	-22355.33532
PM7_Dipole_Debye	3.08893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	319.41
PM7_COSMO_Volue_cubic_ang	351.61
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	2.348896811337467
OPENEYE_Name	(1~{R})-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
SMILES	c1cc(cc(c1)OCC2CCCCC2)C(CCN)O
Canonical_SMILES	NCC[C@H](c1cccc(c1)OCC1CCCCC1)O
InChI	1/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2
InChI_3D	1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
AuxInfo	1/0/N:7,8,9,1,10,11,2,3,14,15,4,13,12,5,6,16,17,18,19/E:(2,3)(5,6)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10s11;s12;;s14;s5s14;s15;s16;s6s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.0655,6.2759,0;-2.0805,6.1032,0;-3.712,5.513,0;-1.7385,5.1579,0;-3.37,4.5677,0;-2.3816,4.3854,0;-.866,3.5104,0;2.5981,-.505,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.2341,.8615,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,6.5272,0;-2.894,6.7456,0;-2.0804,6.6032,0;-1.588,6.1895,0;-4.1457,5.2642,0;-4.0319,5.8973,0;-1.3055,5.4079,0;-1.4164,4.7755,0;-3.373,4.0677,0;-3.8628,4.4828,0;-2.5544,3.9162,0;-.616,3.9434,0;-1.116,3.0774,0;2.3475,-.9377,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;1.4822,-.4364,0;4.7621,-1.2582,0;4.328,-2.0075,0;2.7341,.8608,0;
Duplicates	DB12608_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p0.sdf