CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108826_s0_p7 (9455)

Formula C₁₈H₂₄N₃O₄

MW 346.41

InChIKey HXMLPYMDQQIMGI-RAWXHMDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.9809

PSA 107.43

MR 96.4306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.93447

PM7_Total_Energy_ev -4268.21022

PM7_Electronic_Energy_ev -35876.26605

PM7_Dipole_Debye 9.66276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.659

PM7_LUMO_Energy_ev -3.283

PM7_COSMO_Area_square_ang 330.42

PM7_COSMO_Volue_cubic_ang 427.51

PM7_Electron_Affinity_ev 3.283

PM7_Ionization_Energy_ev 11.659

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -7.471

PM7_Electronigativity_ev 7.471

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 6.6637823543457495

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

SMILES c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2cccc(c2)O)O

Canonical_SMILES O=C(Nc1ccccc1)NCC[NH2+]C[C@@H](COc1cccc(c1)O)O

InChI 1/C18H23N3O4/c22-15-7-4-8-17(11-15)25-13-16(23)12-19-9-10-20-18(24)21-14-5-2-1-3-6-14/h1-8,11,16,19,22-23H,9-10,12-13H2,(H2,20,21,24)/p+1/fC18H24N3O4/h19-21H/q+1

InChI_3D 1S/C18H23N3O4/c22-15-7-4-8-17(11-15)25-13-16(23)12-19-9-10-20-18(24)21-14-5-2-1-3-6-14/h1-8,11,16,19,22-23H,9-10,12-13H2,(H2,20,21,24)/p+1/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,14,9,16,17,10,11,18,12,13,21,20,19,23,24,22,25/E:(2,3)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s14;;;s16s17;s10s13;s13s14;s15s16;d13;s11;s18;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;8.6707,6.0027,0;-.8675,1.5027,0;.8675,1.5027,0;9.5353,6.5052,0;7.8002,6.5053,0;8.6677,8.0078,0;0,2.0104,0;9.5382,7.5052,0;7.7942,7.5104,0;.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;10.4049,8.004,0;4.6962,7.8764,0;6.9282,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.6714,5.5027,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9683,6.2552,0;7.3679,6.254,0;8.6691,8.5078,0;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;10.4057,8.504,0;4.1962,7.8764,0;3.7141,5.5774,0;

Duplicates CHEMBL108826_s0_p7;CHEMBL1201965_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p7.sdf

Formula	C₁₈H₂₄N₃O₄
MW	346.41
InChIKey	HXMLPYMDQQIMGI-RAWXHMDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.9809
PSA	107.43
MR	96.4306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.93447
PM7_Total_Energy_ev	-4268.21022
PM7_Electronic_Energy_ev	-35876.26605
PM7_Dipole_Debye	9.66276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.659
PM7_LUMO_Energy_ev	-3.283
PM7_COSMO_Area_square_ang	330.42
PM7_COSMO_Volue_cubic_ang	427.51
PM7_Electron_Affinity_ev	3.283
PM7_Ionization_Energy_ev	11.659
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-7.471
PM7_Electronigativity_ev	7.471
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	6.6637823543457495
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(3-hydroxyphenoxy)propyl]-[2-(phenylcarbamoylamino)ethyl]ammonium
SMILES	c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2cccc(c2)O)O
Canonical_SMILES	O=C(Nc1ccccc1)NCC[NH2+]C[C@@H](COc1cccc(c1)O)O
InChI	1/C18H23N3O4/c22-15-7-4-8-17(11-15)25-13-16(23)12-19-9-10-20-18(24)21-14-5-2-1-3-6-14/h1-8,11,16,19,22-23H,9-10,12-13H2,(H2,20,21,24)/p+1/fC18H24N3O4/h19-21H/q+1
InChI_3D	1S/C18H23N3O4/c22-15-7-4-8-17(11-15)25-13-16(23)12-19-9-10-20-18(24)21-14-5-2-1-3-6-14/h1-8,11,16,19,22-23H,9-10,12-13H2,(H2,20,21,24)/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,14,9,16,17,10,11,18,12,13,21,20,19,23,24,22,25/E:(2,3)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s14;;;s16s17;s10s13;s13s14;s15s16;d13;s11;s18;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;8.6707,6.0027,0;-.8675,1.5027,0;.8675,1.5027,0;9.5353,6.5052,0;7.8002,6.5053,0;8.6677,8.0078,0;0,2.0104,0;9.5382,7.5052,0;7.7942,7.5104,0;.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;10.4049,8.004,0;4.6962,7.8764,0;6.9282,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.6714,5.5027,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.9683,6.2552,0;7.3679,6.254,0;8.6691,8.5078,0;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;10.4057,8.504,0;4.1962,7.8764,0;3.7141,5.5774,0;
Duplicates	CHEMBL108826_s0_p7;CHEMBL1201965_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p7.sdf