CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109338_s0_p7 (10025)

Formula C₁₈H₂₄N₃O₅

MW 362.4

InChIKey RZYHKNUZFSQUIH-WXYLZJJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.15

logP 0.6865

PSA 127.66

MR 98.4536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.3966

PM7_Total_Energy_ev -4563.26205

PM7_Electronic_Energy_ev -38113.51314

PM7_Dipole_Debye 11.69931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.145

PM7_LUMO_Energy_ev -3.481

PM7_COSMO_Area_square_ang 343.9

PM7_COSMO_Volue_cubic_ang 439.41

PM7_Electron_Affinity_ev 3.481

PM7_Ionization_Energy_ev 11.145

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -7.313

PM7_Electronigativity_ev 7.313

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 6.978075287056368

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

SMILES c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2ccc(c(c2)O)O)O

Canonical_SMILES O[C@H](COc1ccc(c(c1)O)O)C[NH2+]CCNC(=O)Nc1ccccc1

InChI 1/C18H23N3O5/c22-14(12-26-15-6-7-16(23)17(24)10-15)11-19-8-9-20-18(25)21-13-4-2-1-3-5-13/h1-7,10,14,19,22-24H,8-9,11-12H2,(H2,20,21,25)/p+1/fC18H24N3O5/h19-21H/q+1

InChI_3D 1S/C18H23N3O5/c22-14(12-26-15-6-7-16(23)17(24)10-15)11-19-8-9-20-18(25)21-13-4-2-1-3-5-13/h1-7,10,14,19,22-24H,8-9,11-12H2,(H2,20,21,25)/p+1/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,14,8,16,17,9,18,10,11,12,13,21,20,19,25,23,24,22,26/E:(2,3)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s14;;;s16s17;s9s13;s13s14;s15s16;d13;s11;s12;s18;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;s25;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.661,8.0092,0;9.5292,7.5129,0;7.7957,6.5052,0;0,2.0104,0;7.7942,7.5104,0;9.5307,6.5077,0;8.6639,5.9988,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;6.0622,7.5104,0;5.1962,7.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;10.3989,6.0115,0;8.6654,4.9988,0;4.6962,7.8764,0;6.9282,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6603,8.5092,0;9.9615,7.7642,0;7.3623,6.2559,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;4.5801,6.0774,0;4.0801,6.9434,0;5.8122,7.9434,0;6.3122,7.0774,0;5.4462,6.5774,0;-.433,3.2604,0;.433,4.7604,0;3.2141,6.4434,0;10.8308,6.2634,0;9.0987,4.7494,0;4.1962,7.8764,0;3.7141,5.5774,0;

Duplicates CHEMBL109338_s0_p7;CHEMBL1201974_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109338_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109338_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109338_s0_p7.sdf

Formula	C₁₈H₂₄N₃O₅
MW	362.4
InChIKey	RZYHKNUZFSQUIH-WXYLZJJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.15
logP	0.6865
PSA	127.66
MR	98.4536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.3966
PM7_Total_Energy_ev	-4563.26205
PM7_Electronic_Energy_ev	-38113.51314
PM7_Dipole_Debye	11.69931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.145
PM7_LUMO_Energy_ev	-3.481
PM7_COSMO_Area_square_ang	343.9
PM7_COSMO_Volue_cubic_ang	439.41
PM7_Electron_Affinity_ev	3.481
PM7_Ionization_Energy_ev	11.145
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-7.313
PM7_Electronigativity_ev	7.313
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	6.978075287056368
OPENEYE_Name	[(2~{S})-3-(3,4-dihydroxyphenoxy)-2-hydroxy-propyl]-[2-(phenylcarbamoylamino)ethyl]ammonium
SMILES	c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2ccc(c(c2)O)O)O
Canonical_SMILES	O[C@H](COc1ccc(c(c1)O)O)C[NH2+]CCNC(=O)Nc1ccccc1
InChI	1/C18H23N3O5/c22-14(12-26-15-6-7-16(23)17(24)10-15)11-19-8-9-20-18(25)21-13-4-2-1-3-5-13/h1-7,10,14,19,22-24H,8-9,11-12H2,(H2,20,21,25)/p+1/fC18H24N3O5/h19-21H/q+1
InChI_3D	1S/C18H23N3O5/c22-14(12-26-15-6-7-16(23)17(24)10-15)11-19-8-9-20-18(25)21-13-4-2-1-3-5-13/h1-7,10,14,19,22-24H,8-9,11-12H2,(H2,20,21,25)/p+1/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,14,8,16,17,9,18,10,11,12,13,21,20,19,25,23,24,22,26/E:(2,3)(4,5)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s14;;;s16s17;s9s13;s13s14;s15s16;d13;s11;s12;s18;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;s25;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.661,8.0092,0;9.5292,7.5129,0;7.7957,6.5052,0;0,2.0104,0;7.7942,7.5104,0;9.5307,6.5077,0;8.6639,5.9988,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;6.0622,7.5104,0;5.1962,7.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;10.3989,6.0115,0;8.6654,4.9988,0;4.6962,7.8764,0;6.9282,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6603,8.5092,0;9.9615,7.7642,0;7.3623,6.2559,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;4.5801,6.0774,0;4.0801,6.9434,0;5.8122,7.9434,0;6.3122,7.0774,0;5.4462,6.5774,0;-.433,3.2604,0;.433,4.7604,0;3.2141,6.4434,0;10.8308,6.2634,0;9.0987,4.7494,0;4.1962,7.8764,0;3.7141,5.5774,0;
Duplicates	CHEMBL109338_s0_p7;CHEMBL1201974_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109338_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109338_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109338_s0_p7.sdf