CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109524_s0_p0 (10232)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey ABYJLDWKGMEKMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.2724

PSA 72.72

MR 91.6527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.92467

PM7_Total_Energy_ev -3716.54105

PM7_Electronic_Energy_ev -27587.52952

PM7_Dipole_Debye 0.94564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 346.3

PM7_COSMO_Volue_cubic_ang 391.82

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.3325634093819114

OPENEYE_Name 4-[(2~{R})-2-[[(2~{S})-6-hydroxytetralin-2-yl]amino]propyl]benzene-1,2-diol

SMILES c1cc(cc2c1CC(CC2)NC(C)Cc3ccc(c(c3)O)O)O

Canonical_SMILES C[C@H](Cc1ccc(c(c1)O)O)N[C@H]1CCc2c(C1)ccc(c2)O

InChI 1/C19H23NO3/c1-12(8-13-2-7-18(22)19(23)9-13)20-16-5-3-15-11-17(21)6-4-14(15)10-16/h2,4,6-7,9,11-12,16,20-23H,3,5,8,10H2,1H3

InChI_3D 1S/C19H23NO3/c1-12(8-13-2-7-18(22)19(23)9-13)20-16-5-3-15-11-17(21)6-4-14(15)10-16/h2,4,6-7,9,11-12,16,20-23H,3,5,8,10H2,1H3/t12-,16+/m1/s1

AuxInfo 1/0/N:17,2,14,1,15,3,4,18,6,13,5,19,9,7,8,16,10,11,12,20,21,22,23/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2d6;s3d5;s4;s6d11;s7;s8;s14;s13s15;;s9;s17s18;s16s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:.8679,1.5135,0;7.3701,4.1122,0;0,1.0057,0;8.3542,4.2901,0;.8679,-.4978,0;7.6738,2.4039,0;1.7358,1.0057,0;1.7371,0,0;7.0266,3.1731,0;;9.0014,3.521,0;8.6645,2.574,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;4.8834,3.8107,0;6.0418,2.9995,0;5.057,2.8259,0;4.0722,2.6523,0;-.8653,-.5012,0;9.9854,3.6989,0;9.3083,1.8088,0;.8679,2.0135,0;7.0482,4.4948,0;-.4337,1.2544,0;8.5238,4.7604,0;.8677,-.9978,0;7.5021,1.9343,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.391,3.7239,0;5.3758,3.8975,0;4.7966,4.3031,0;6.1286,2.5071,0;5.955,3.4919,0;5.1438,2.3335,0;3.7508,3.0354,0;-1.2987,-.2518,0;10.1544,4.1695,0;9.8006,1.8963,0;

Duplicates CHEMBL109524_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p0.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	ABYJLDWKGMEKMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.2724
PSA	72.72
MR	91.6527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.92467
PM7_Total_Energy_ev	-3716.54105
PM7_Electronic_Energy_ev	-27587.52952
PM7_Dipole_Debye	0.94564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	346.3
PM7_COSMO_Volue_cubic_ang	391.82
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.3325634093819114
OPENEYE_Name	4-[(2~{R})-2-[[(2~{S})-6-hydroxytetralin-2-yl]amino]propyl]benzene-1,2-diol
SMILES	c1cc(cc2c1CC(CC2)NC(C)Cc3ccc(c(c3)O)O)O
Canonical_SMILES	C[C@H](Cc1ccc(c(c1)O)O)N[C@H]1CCc2c(C1)ccc(c2)O
InChI	1/C19H23NO3/c1-12(8-13-2-7-18(22)19(23)9-13)20-16-5-3-15-11-17(21)6-4-14(15)10-16/h2,4,6-7,9,11-12,16,20-23H,3,5,8,10H2,1H3
InChI_3D	1S/C19H23NO3/c1-12(8-13-2-7-18(22)19(23)9-13)20-16-5-3-15-11-17(21)6-4-14(15)10-16/h2,4,6-7,9,11-12,16,20-23H,3,5,8,10H2,1H3/t12-,16+/m1/s1
AuxInfo	1/0/N:17,2,14,1,15,3,4,18,6,13,5,19,9,7,8,16,10,11,12,20,21,22,23/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2d6;s3d5;s4;s6d11;s7;s8;s14;s13s15;;s9;s17s18;s16s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:.8679,1.5135,0;7.3701,4.1122,0;0,1.0057,0;8.3542,4.2901,0;.8679,-.4978,0;7.6738,2.4039,0;1.7358,1.0057,0;1.7371,0,0;7.0266,3.1731,0;;9.0014,3.521,0;8.6645,2.574,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;4.8834,3.8107,0;6.0418,2.9995,0;5.057,2.8259,0;4.0722,2.6523,0;-.8653,-.5012,0;9.9854,3.6989,0;9.3083,1.8088,0;.8679,2.0135,0;7.0482,4.4948,0;-.4337,1.2544,0;8.5238,4.7604,0;.8677,-.9978,0;7.5021,1.9343,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.391,3.7239,0;5.3758,3.8975,0;4.7966,4.3031,0;6.1286,2.5071,0;5.955,3.4919,0;5.1438,2.3335,0;3.7508,3.0354,0;-1.2987,-.2518,0;10.1544,4.1695,0;9.8006,1.8963,0;
Duplicates	CHEMBL109524_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p0.sdf