CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111125_s0_p7 (12082)

Formula C₁₅H₂₅N₂O₅

MW 313.37

InChIKey ISUNQCFDIPDPCF-IDXVSLEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.436

PSA 115.63

MR 83.6589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.49798

PM7_Total_Energy_ev -4022.7583

PM7_Electronic_Energy_ev -31322.17348

PM7_Dipole_Debye 13.2055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.964

PM7_LUMO_Energy_ev -3.368

PM7_COSMO_Area_square_ang 315.48

PM7_COSMO_Volue_cubic_ang 396.87

PM7_Electron_Affinity_ev 3.368

PM7_Ionization_Energy_ev 10.964

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -7.166

PM7_Electronigativity_ev 7.166

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 6.760341758820432

OPENEYE_Name [(2~{R})-3-(3,4-dihydroxyphenoxy)-2-hydroxy-propyl]-[2-(2-methylpropanoylamino)ethyl]ammonium

SMILES c1cc(c(cc1OCC(C[NH2+]CCNC(=O)C(C)C)O)O)O

Canonical_SMILES O[C@@H](COc1ccc(c(c1)O)O)C[NH2+]CCNC(=O)C(C)C

InChI 1/C15H24N2O5/c1-10(2)15(21)17-6-5-16-8-11(18)9-22-12-3-4-13(19)14(20)7-12/h3-4,7,10-11,16,18-20H,5-6,8-9H2,1-2H3,(H,17,21)/p+1/fC15H25N2O5/h16-17H/q+1

InChI_3D 1S/C15H24N2O5/c1-10(2)15(21)17-6-5-16-8-11(18)9-22-12-3-4-13(19)14(20)7-12/h3-4,7,10-11,16,18-20H,5-6,8-9H2,1-2H3,(H,17,21)/p+1/t11-/m1/s1

AuxInfo 1/1/N:8,9,1,2,11,10,3,12,13,14,15,4,5,6,7,17,16,21,19,20,18,22/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s5;s6;s15;s4s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.6653,2.9862,0;9.0334,4.3517,0;10.0308,2.6182,0;6.9333,2.9887,0;6.0665,2.49,0;4.333,1.4925,0;2.5995,.495,0;9.5321,3.4849,0;3.4663,.9937,0;7.8,3.4874,0;5.1998,1.9912,0;8.6639,1.9862,0;-1.735,2.0001,0;0,3.0104,0;3.965,.127,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.6,4.1023,0;9.4667,4.6011,0;8.784,4.7851,0;10.4642,2.8676,0;9.5975,2.3688,0;10.2802,2.1848,0;7.1827,2.5553,0;6.6839,3.4221,0;5.8172,2.9233,0;6.3159,2.0566,0;4.0837,1.9258,0;4.5824,1.0591,0;2.8489,.0616,0;2.3502,.9284,0;9.9655,3.7343,0;3.2169,1.4271,0;7.8008,3.9874,0;4.9504,2.4246,0;-2.1673,1.7489,0;-.433,3.2604,0;4.465,.1263,0;5.4492,1.5578,0;

Duplicates CHEMBL111125_s0_p7;CHEMBL1201980_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p7.sdf

Formula	C₁₅H₂₅N₂O₅
MW	313.37
InChIKey	ISUNQCFDIPDPCF-IDXVSLEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.436
PSA	115.63
MR	83.6589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.49798
PM7_Total_Energy_ev	-4022.7583
PM7_Electronic_Energy_ev	-31322.17348
PM7_Dipole_Debye	13.2055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.964
PM7_LUMO_Energy_ev	-3.368
PM7_COSMO_Area_square_ang	315.48
PM7_COSMO_Volue_cubic_ang	396.87
PM7_Electron_Affinity_ev	3.368
PM7_Ionization_Energy_ev	10.964
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-7.166
PM7_Electronigativity_ev	7.166
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	6.760341758820432
OPENEYE_Name	[(2~{R})-3-(3,4-dihydroxyphenoxy)-2-hydroxy-propyl]-[2-(2-methylpropanoylamino)ethyl]ammonium
SMILES	c1cc(c(cc1OCC(C[NH2+]CCNC(=O)C(C)C)O)O)O
Canonical_SMILES	O[C@@H](COc1ccc(c(c1)O)O)C[NH2+]CCNC(=O)C(C)C
InChI	1/C15H24N2O5/c1-10(2)15(21)17-6-5-16-8-11(18)9-22-12-3-4-13(19)14(20)7-12/h3-4,7,10-11,16,18-20H,5-6,8-9H2,1-2H3,(H,17,21)/p+1/fC15H25N2O5/h16-17H/q+1
InChI_3D	1S/C15H24N2O5/c1-10(2)15(21)17-6-5-16-8-11(18)9-22-12-3-4-13(19)14(20)7-12/h3-4,7,10-11,16,18-20H,5-6,8-9H2,1-2H3,(H,17,21)/p+1/t11-/m1/s1
AuxInfo	1/1/N:8,9,1,2,11,10,3,12,13,14,15,4,5,6,7,17,16,21,19,20,18,22/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s5;s6;s15;s4s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.6653,2.9862,0;9.0334,4.3517,0;10.0308,2.6182,0;6.9333,2.9887,0;6.0665,2.49,0;4.333,1.4925,0;2.5995,.495,0;9.5321,3.4849,0;3.4663,.9937,0;7.8,3.4874,0;5.1998,1.9912,0;8.6639,1.9862,0;-1.735,2.0001,0;0,3.0104,0;3.965,.127,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.6,4.1023,0;9.4667,4.6011,0;8.784,4.7851,0;10.4642,2.8676,0;9.5975,2.3688,0;10.2802,2.1848,0;7.1827,2.5553,0;6.6839,3.4221,0;5.8172,2.9233,0;6.3159,2.0566,0;4.0837,1.9258,0;4.5824,1.0591,0;2.8489,.0616,0;2.3502,.9284,0;9.9655,3.7343,0;3.2169,1.4271,0;7.8008,3.9874,0;4.9504,2.4246,0;-2.1673,1.7489,0;-.433,3.2604,0;4.465,.1263,0;5.4492,1.5578,0;
Duplicates	CHEMBL111125_s0_p7;CHEMBL1201980_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111125_s0_p7.sdf