CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107879_s0_p7 (8437)

Formula C₁₈H₂₄N₃O₄

MW 346.41

InChIKey XQMWTSLQAIUCEU-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 13.40526

PM7_Total_Energy_ev -4268.10886

PM7_Electronic_Energy_ev -35809.973

PM7_Dipole_Debye 9.95125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.269

PM7_LUMO_Energy_ev -3.296

PM7_COSMO_Area_square_ang 329.93

PM7_COSMO_Volue_cubic_ang 430.54

PM7_Electron_Affinity_ev 3.296

PM7_Ionization_Energy_ev 11.269

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -7.2825

PM7_Electronigativity_ev 7.2825

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 6.651800608303023

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

SMILES c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2ccc(cc2)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)C[NH2+]CCNC(=O)Nc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,14,16,17,10,11,18,12,13,21,20,19,23,24,22,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;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;-.8675,1.5027,0;.8675,1.5027,0;8.6707,6.0027,0;9.5382,7.5052,0;7.8002,6.5053,0;8.6677,8.0078,0;0,2.0104,0;9.5353,6.5052,0;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;10.4013,6.0052,0;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;8.6714,5.5027,0;9.9716,7.7546,0;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;10.8343,6.2552,0;4.1962,7.8764,0;3.7141,5.5774,0;

Duplicates CHEMBL107879_s0_p7;CHEMBL1201966_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107879_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107879_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107879_s0_p7.sdf

Formula	C₁₈H₂₄N₃O₄
MW	346.41
InChIKey	XQMWTSLQAIUCEU-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	13.40526
PM7_Total_Energy_ev	-4268.10886
PM7_Electronic_Energy_ev	-35809.973
PM7_Dipole_Debye	9.95125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.269
PM7_LUMO_Energy_ev	-3.296
PM7_COSMO_Area_square_ang	329.93
PM7_COSMO_Volue_cubic_ang	430.54
PM7_Electron_Affinity_ev	3.296
PM7_Ionization_Energy_ev	11.269
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-7.2825
PM7_Electronigativity_ev	7.2825
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	6.651800608303023
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[2-(phenylcarbamoylamino)ethyl]ammonium
SMILES	c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2ccc(cc2)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)C[NH2+]CCNC(=O)Nc1ccccc1
InChI	1/C18H23N3O4/c22-15-6-8-17(9-7-15)25-13-16(23)12-19-10-11-20-18(24)21-14-4-2-1-3-5-14/h1-9,16,19,22-23H,10-13H2,(H2,20,21,24)/p+1/fC18H24N3O4/h19-21H/q+1
InChI_3D	1S/C18H23N3O4/c22-15-6-8-17(9-7-15)25-13-16(23)12-19-10-11-20-18(24)21-14-4-2-1-3-5-14/h1-9,16,19,22-23H,10-13H2,(H2,20,21,24)/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,14,16,17,10,11,18,12,13,21,20,19,23,24,22,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;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;-.8675,1.5027,0;.8675,1.5027,0;8.6707,6.0027,0;9.5382,7.5052,0;7.8002,6.5053,0;8.6677,8.0078,0;0,2.0104,0;9.5353,6.5052,0;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;10.4013,6.0052,0;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;8.6714,5.5027,0;9.9716,7.7546,0;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;10.8343,6.2552,0;4.1962,7.8764,0;3.7141,5.5774,0;
Duplicates	CHEMBL107879_s0_p7;CHEMBL1201966_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107879_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107879_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107879_s0_p7.sdf