CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108826_s0_p0 (9454)

Formula C₁₈H₂₃N₃O₄

MW 345.4

InChIKey HXMLPYMDQQIMGI-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.398

PSA 102.85

MR 95.1729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.09273

PM7_Total_Energy_ev -4260.71908

PM7_Electronic_Energy_ev -33878.58094

PM7_Dipole_Debye 5.5378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 351.3

PM7_COSMO_Volue_cubic_ang 425.98

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.293045877265727

OPENEYE_Name 1-[2-[[(2~{S})-2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]ethyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NCCNCC(COc2cccc(c2)O)O

Canonical_SMILES O[C@H](COc1cccc(c1)O)CNCCNC(=O)Nc1ccccc1

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)/f/h20-21H

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)/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:48cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;6.0741,10.5156,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,11.5156,0;5.2036,10.013,0;4.3361,11.5155,0;0,2.0104,0;5.2066,12.0181,0;4.3301,10.5104,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,7.0104,0;3.4641,9.0104,0;3.4641,8.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;5.208,13.0181,0;2.4641,8.0104,0;3.4641,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.5075,10.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5042,11.7656,0;5.205,9.513,0;3.9038,11.7668,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;3.9641,7.0104,0;2.9641,7.0104,0;2.9641,9.0104,0;3.9641,9.0104,0;3.9641,8.0104,0;-.433,3.2604,0;.433,4.7604,0;3.8971,5.7604,0;4.7754,13.2688,0;2.2141,7.5774,0;

Duplicates CHEMBL108826_s0_p0;CHEMBL1201965_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p0.sdf

Formula	C₁₈H₂₃N₃O₄
MW	345.4
InChIKey	HXMLPYMDQQIMGI-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.398
PSA	102.85
MR	95.1729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.09273
PM7_Total_Energy_ev	-4260.71908
PM7_Electronic_Energy_ev	-33878.58094
PM7_Dipole_Debye	5.5378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	351.3
PM7_COSMO_Volue_cubic_ang	425.98
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.293045877265727
OPENEYE_Name	1-[2-[[(2~{S})-2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]ethyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NCCNCC(COc2cccc(c2)O)O
Canonical_SMILES	O[C@H](COc1cccc(c1)O)CNCCNC(=O)Nc1ccccc1
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)/f/h20-21H
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)/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:48cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;6.0741,10.5156,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,11.5156,0;5.2036,10.013,0;4.3361,11.5155,0;0,2.0104,0;5.2066,12.0181,0;4.3301,10.5104,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,7.0104,0;3.4641,9.0104,0;3.4641,8.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;5.208,13.0181,0;2.4641,8.0104,0;3.4641,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.5075,10.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5042,11.7656,0;5.205,9.513,0;3.9038,11.7668,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;3.9641,7.0104,0;2.9641,7.0104,0;2.9641,9.0104,0;3.9641,9.0104,0;3.9641,8.0104,0;-.433,3.2604,0;.433,4.7604,0;3.8971,5.7604,0;4.7754,13.2688,0;2.2141,7.5774,0;
Duplicates	CHEMBL108826_s0_p0;CHEMBL1201965_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108826_s0_p0.sdf