CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106159_s0_p0 (6467)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey WMYPGILKDMWISO-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 -89.64893

PM7_Total_Energy_ev -3320.17731

PM7_Electronic_Energy_ev -23649.55988

PM7_Dipole_Debye 3.12395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.217

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 311.06

PM7_COSMO_Volue_cubic_ang 351.09

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.217

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 2.4900781067013664

OPENEYE_Name 5-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]naphthalen-1-ol

SMILES c1cc2c(cccc2OCC(CNC(C)C)O)c(c1)O

Canonical_SMILES O[C@@H](COc1cccc2c1cccc2O)CNC(C)C

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

InChI_3D 1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:11,12,1,2,4,3,5,6,13,14,15,16,7,8,9,10,17,19,18,20/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;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;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;7.4223,4.8913,0;6.4269,3.1566,0;5.1926,4.0193,0;3.4632,3.0147,0;6.9246,4.024,0;4.3279,3.517,0;6.0573,4.5216,0;.8676,-1.4978,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;7.856,4.6425,0;6.9886,5.1402,0;7.6712,5.325,0;5.9933,3.4054,0;6.8606,2.9078,0;6.1781,2.7229,0;5.4437,3.587,0;4.9414,4.4517,0;3.2121,3.4471,0;3.7144,2.5824,0;7.3583,3.7751,0;4.5791,3.0847,0;6.0559,5.0216,0;1.3005,-1.7479,0;4.0744,4.8154,0;

Duplicates CHEMBL106159_s0_p0;CHEMBL1160727_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p0.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	WMYPGILKDMWISO-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	-89.64893
PM7_Total_Energy_ev	-3320.17731
PM7_Electronic_Energy_ev	-23649.55988
PM7_Dipole_Debye	3.12395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.217
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	311.06
PM7_COSMO_Volue_cubic_ang	351.09
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.217
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	2.4900781067013664
OPENEYE_Name	5-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]naphthalen-1-ol
SMILES	c1cc2c(cccc2OCC(CNC(C)C)O)c(c1)O
Canonical_SMILES	O[C@@H](COc1cccc2c1cccc2O)CNC(C)C
InChI	1/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3
InChI_3D	1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:11,12,1,2,4,3,5,6,13,14,15,16,7,8,9,10,17,19,18,20/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;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;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;7.4223,4.8913,0;6.4269,3.1566,0;5.1926,4.0193,0;3.4632,3.0147,0;6.9246,4.024,0;4.3279,3.517,0;6.0573,4.5216,0;.8676,-1.4978,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;7.856,4.6425,0;6.9886,5.1402,0;7.6712,5.325,0;5.9933,3.4054,0;6.8606,2.9078,0;6.1781,2.7229,0;5.4437,3.587,0;4.9414,4.4517,0;3.2121,3.4471,0;3.7144,2.5824,0;7.3583,3.7751,0;4.5791,3.0847,0;6.0559,5.0216,0;1.3005,-1.7479,0;4.0744,4.8154,0;
Duplicates	CHEMBL106159_s0_p0;CHEMBL1160727_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p0.sdf