CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109524_s0_p7 (10233)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey ABYJLDWKGMEKMM-WDQLHXRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 1.8553

PSA 77.3

MR 92.9104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.60485

PM7_Total_Energy_ev -3723.7675

PM7_Electronic_Energy_ev -27964.63008

PM7_Dipole_Debye 8.12569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.437

PM7_LUMO_Energy_ev -3.53

PM7_COSMO_Area_square_ang 347.64

PM7_COSMO_Volue_cubic_ang 394.25

PM7_Electron_Affinity_ev 3.53

PM7_Ionization_Energy_ev 11.437

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -7.4835

PM7_Electronigativity_ev 7.4835

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 7.082682717844947

OPENEYE_Name [(1~{R})-2-(3,4-dihydroxyphenyl)-1-methyl-ethyl]-[(2~{S})-6-hydroxytetralin-2-yl]ammonium

SMILES c1cc(cc2c1CC(CC2)[NH2+]C(C)Cc3ccc(c(c3)O)O)O

Canonical_SMILES C[C@H](Cc1ccc(c(c1)O)O)[NH2+][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/p+1/fC19H24NO3/h20H/q+1

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/p+1/t12-,16+/m1/s1

AuxInfo 1/1/N:17,2,14,1,15,3,4,18,6,13,5,19,9,7,8,16,10,11,12,20,21,22,23/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:.8679,1.5135,0;6.4686,1.9232,0;0,1.0057,0;7.4068,1.577,0;.8679,-.4978,0;7.0646,3.5528,0;1.7358,1.0057,0;1.7371,0,0;6.2936,2.9078,0;;8.1778,2.222,0;8.0106,3.2131,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;3.4746,3.9341,0;5.3539,3.2499,0;4.4142,3.592,0;4.0722,2.6523,0;-.8653,-.5012,0;9.116,1.8758,0;8.7776,3.8547,0;.8679,2.0135,0;6.0851,1.6024,0;-.4337,1.2544,0;7.4921,1.0844,0;.8677,-.9978,0;6.9771,4.045,0;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;3.6456,4.4039,0;3.3035,3.4642,0;3.0047,4.1051,0;5.525,3.7197,0;5.1829,2.7801,0;4.5853,4.0618,0;4.542,2.4813,0;-.8646,-1.0012,0;9.2006,1.383,0;9.2472,3.683,0;3.6023,2.8234,0;

Duplicates CHEMBL109524_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	ABYJLDWKGMEKMM-WDQLHXRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	1.8553
PSA	77.3
MR	92.9104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.60485
PM7_Total_Energy_ev	-3723.7675
PM7_Electronic_Energy_ev	-27964.63008
PM7_Dipole_Debye	8.12569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.437
PM7_LUMO_Energy_ev	-3.53
PM7_COSMO_Area_square_ang	347.64
PM7_COSMO_Volue_cubic_ang	394.25
PM7_Electron_Affinity_ev	3.53
PM7_Ionization_Energy_ev	11.437
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-7.4835
PM7_Electronigativity_ev	7.4835
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	7.082682717844947
OPENEYE_Name	[(1~{R})-2-(3,4-dihydroxyphenyl)-1-methyl-ethyl]-[(2~{S})-6-hydroxytetralin-2-yl]ammonium
SMILES	c1cc(cc2c1CC(CC2)[NH2+]C(C)Cc3ccc(c(c3)O)O)O
Canonical_SMILES	C[C@H](Cc1ccc(c(c1)O)O)[NH2+][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/p+1/fC19H24NO3/h20H/q+1
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/p+1/t12-,16+/m1/s1
AuxInfo	1/1/N:17,2,14,1,15,3,4,18,6,13,5,19,9,7,8,16,10,11,12,20,21,22,23/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:.8679,1.5135,0;6.4686,1.9232,0;0,1.0057,0;7.4068,1.577,0;.8679,-.4978,0;7.0646,3.5528,0;1.7358,1.0057,0;1.7371,0,0;6.2936,2.9078,0;;8.1778,2.222,0;8.0106,3.2131,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;3.4746,3.9341,0;5.3539,3.2499,0;4.4142,3.592,0;4.0722,2.6523,0;-.8653,-.5012,0;9.116,1.8758,0;8.7776,3.8547,0;.8679,2.0135,0;6.0851,1.6024,0;-.4337,1.2544,0;7.4921,1.0844,0;.8677,-.9978,0;6.9771,4.045,0;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;3.6456,4.4039,0;3.3035,3.4642,0;3.0047,4.1051,0;5.525,3.7197,0;5.1829,2.7801,0;4.5853,4.0618,0;4.542,2.4813,0;-.8646,-1.0012,0;9.2006,1.383,0;9.2472,3.683,0;3.6023,2.8234,0;
Duplicates	CHEMBL109524_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109524_s0_p7.sdf