CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109766_s0_p0 (10518)

Formula C₁₉H₂₅N₃O₄

MW 359.42

InChIKey JBORCKKRBVEGMN-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 14

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 0.57

logP 2.3936

PSA 102.85

MR 98.4419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.10006

PM7_Total_Energy_ev -4410.43608

PM7_Electronic_Energy_ev -36147.01814

PM7_Dipole_Debye 5.28813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 366.36

PM7_COSMO_Volue_cubic_ang 456.42

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.39088806013806

OPENEYE_Name 1-benzyl-3-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]urea

SMILES c1ccc(cc1)CNC(=O)NCCNCC(COc2ccc(cc2)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCCNC(=O)NCc1ccccc1

InChI 1/C19H25N3O4/c23-16-6-8-18(9-7-16)26-14-17(24)13-20-10-11-21-19(25)22-12-15-4-2-1-3-5-15/h1-9,17,20,23-24H,10-14H2,(H2,21,22,25)/f/h21-22H

InChI_3D 1S/C19H25N3O4/c23-16-6-8-18(9-7-16)26-14-17(24)13-20-10-11-21-19(25)22-12-15-4-2-1-3-5-15/h1-9,17,20,23-24H,10-14H2,(H2,21,22,25)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,16,15,14,17,18,10,11,19,12,13,22,21,20,24,25,23,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;;s15;;;s17s18;s13s14;s13s15;s16s17;d13;s11;s19;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0741,11.5156,0;5.2066,13.0181,0;5.2036,11.013,0;4.3361,12.5155,0;0,2.0104,0;6.0712,12.5156,0;4.3301,11.5104,0;.866,4.5104,0;0,3.0104,0;1.7321,6.0104,0;2.5981,6.5104,0;3.4641,8.0104,0;3.4641,10.0104,0;3.4641,9.0104,0;0,4.0104,0;.866,5.5104,0;3.4641,7.0104,0;1.7321,4.0104,0;6.9372,13.0156,0;2.4641,9.0104,0;3.4641,11.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5075,11.2662,0;5.2073,13.5181,0;5.205,10.513,0;3.9038,12.7668,0;-.5,3.0104,0;.5,3.0104,0;1.9821,5.5774,0;1.4821,6.4434,0;2.3481,6.9434,0;2.8481,6.0774,0;3.9641,8.0104,0;2.9641,8.0104,0;2.9641,10.0104,0;3.9641,10.0104,0;3.9641,9.0104,0;-.433,4.2604,0;.433,5.7604,0;3.8971,6.7604,0;6.9372,13.5156,0;2.2141,8.5774,0;

Duplicates CHEMBL109766_s0_p0;CHEMBL1743669_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p0.sdf

Formula	C₁₉H₂₅N₃O₄
MW	359.42
InChIKey	JBORCKKRBVEGMN-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	14
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	0.57
logP	2.3936
PSA	102.85
MR	98.4419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.10006
PM7_Total_Energy_ev	-4410.43608
PM7_Electronic_Energy_ev	-36147.01814
PM7_Dipole_Debye	5.28813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	366.36
PM7_COSMO_Volue_cubic_ang	456.42
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.39088806013806
OPENEYE_Name	1-benzyl-3-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]urea
SMILES	c1ccc(cc1)CNC(=O)NCCNCC(COc2ccc(cc2)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCCNC(=O)NCc1ccccc1
InChI	1/C19H25N3O4/c23-16-6-8-18(9-7-16)26-14-17(24)13-20-10-11-21-19(25)22-12-15-4-2-1-3-5-15/h1-9,17,20,23-24H,10-14H2,(H2,21,22,25)/f/h21-22H
InChI_3D	1S/C19H25N3O4/c23-16-6-8-18(9-7-16)26-14-17(24)13-20-10-11-21-19(25)22-12-15-4-2-1-3-5-15/h1-9,17,20,23-24H,10-14H2,(H2,21,22,25)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,16,15,14,17,18,10,11,19,12,13,22,21,20,24,25,23,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;;s15;;;s17s18;s13s14;s13s15;s16s17;d13;s11;s19;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0741,11.5156,0;5.2066,13.0181,0;5.2036,11.013,0;4.3361,12.5155,0;0,2.0104,0;6.0712,12.5156,0;4.3301,11.5104,0;.866,4.5104,0;0,3.0104,0;1.7321,6.0104,0;2.5981,6.5104,0;3.4641,8.0104,0;3.4641,10.0104,0;3.4641,9.0104,0;0,4.0104,0;.866,5.5104,0;3.4641,7.0104,0;1.7321,4.0104,0;6.9372,13.0156,0;2.4641,9.0104,0;3.4641,11.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5075,11.2662,0;5.2073,13.5181,0;5.205,10.513,0;3.9038,12.7668,0;-.5,3.0104,0;.5,3.0104,0;1.9821,5.5774,0;1.4821,6.4434,0;2.3481,6.9434,0;2.8481,6.0774,0;3.9641,8.0104,0;2.9641,8.0104,0;2.9641,10.0104,0;3.9641,10.0104,0;3.9641,9.0104,0;-.433,4.2604,0;.433,5.7604,0;3.8971,6.7604,0;6.9372,13.5156,0;2.2141,8.5774,0;
Duplicates	CHEMBL109766_s0_p0;CHEMBL1743669_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p0.sdf