CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104734_s0_p0 (4923)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey LMAJNTFMXMHOBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.674

PSA 61.72

MR 80.4615

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.02658

PM7_Total_Energy_ev -3320.23991

PM7_Electronic_Energy_ev -23556.80771

PM7_Dipole_Debye 3.92198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 311.5

PM7_COSMO_Volue_cubic_ang 351.64

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.6824830470452508

OPENEYE_Name 5-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]naphthalen-2-ol

SMILES c1cc2cc(ccc2c(c1)OCC(CNC(C)C)O)O

Canonical_SMILES O[C@@H](COc1cccc2c1ccc(c2)O)CNC(C)C

InChI 1/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-8-13(18)6-7-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3

InChI_3D 1S/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-8-13(18)6-7-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:11,12,1,2,4,5,3,6,13,14,15,7,9,16,8,10,17,18,19,20/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;s5d6;d4s8;;;;;s11s12;s13s14;s13s15;s9;s16;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;-2.5978,-5.4967,0;-3.5975,-4.4964,0;-1.731,-2.997,0;.0014,-1.9975,0;-2.5975,-4.4967,0;-.8648,-2.4972,0;-2.5972,-3.4967,0;4.3394,1.5081,0;-1.3645,-1.6311,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-2.0978,-5.4968,0;-3.0978,-5.4965,0;-2.598,-5.9967,0;-3.5977,-4.9964,0;-3.5973,-3.9964,0;-4.0975,-4.4962,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;-.2485,-1.5644,0;.2512,-2.4306,0;-2.0975,-4.4968,0;-.6149,-2.9303,0;-3.0301,-3.2465,0;4.3393,2.0081,0;-1.8645,-1.6309,0;

Duplicates CHEMBL104734_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p0.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	LMAJNTFMXMHOBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.674
PSA	61.72
MR	80.4615
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.02658
PM7_Total_Energy_ev	-3320.23991
PM7_Electronic_Energy_ev	-23556.80771
PM7_Dipole_Debye	3.92198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	311.5
PM7_COSMO_Volue_cubic_ang	351.64
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.6824830470452508
OPENEYE_Name	5-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]naphthalen-2-ol
SMILES	c1cc2cc(ccc2c(c1)OCC(CNC(C)C)O)O
Canonical_SMILES	O[C@@H](COc1cccc2c1ccc(c2)O)CNC(C)C
InChI	1/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-8-13(18)6-7-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3
InChI_3D	1S/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-8-13(18)6-7-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:11,12,1,2,4,5,3,6,13,14,15,7,9,16,8,10,17,18,19,20/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;s5d6;d4s8;;;;;s11s12;s13s14;s13s15;s9;s16;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;-2.5978,-5.4967,0;-3.5975,-4.4964,0;-1.731,-2.997,0;.0014,-1.9975,0;-2.5975,-4.4967,0;-.8648,-2.4972,0;-2.5972,-3.4967,0;4.3394,1.5081,0;-1.3645,-1.6311,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-2.0978,-5.4968,0;-3.0978,-5.4965,0;-2.598,-5.9967,0;-3.5977,-4.9964,0;-3.5973,-3.9964,0;-4.0975,-4.4962,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;-.2485,-1.5644,0;.2512,-2.4306,0;-2.0975,-4.4968,0;-.6149,-2.9303,0;-3.0301,-3.2465,0;4.3393,2.0081,0;-1.8645,-1.6309,0;
Duplicates	CHEMBL104734_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p0.sdf