CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108539_s0_p0 (9137)

Formula C₁₉H₂₅N₃O₅

MW 375.42

InChIKey KLGADFIVAAISSR-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.02

logP 1.8903

PSA 123.08

MR 101.301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.47617

PM7_Total_Energy_ev -4705.75716

PM7_Electronic_Energy_ev -39180.74629

PM7_Dipole_Debye 3.8908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 368.99

PM7_COSMO_Volue_cubic_ang 460.6

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.381761223977928

OPENEYE_Name 1-[2-[[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NCCNCC(COc2ccc(c(c2)CO)O)O

Canonical_SMILES OCc1cc(OC[C@H](CNCCNC(=O)Nc2ccccc2)O)ccc1O

InChI 1/C19H25N3O5/c23-12-14-10-17(6-7-18(14)25)27-13-16(24)11-20-8-9-21-19(26)22-15-4-2-1-3-5-15/h1-7,10,16,20,23-25H,8-9,11-13H2,(H2,21,22,26)/f/h21-22H

InChI_3D 1S/C19H25N3O5/c23-12-14-10-17(6-7-18(14)25)27-13-16(24)11-20-8-9-21-19(26)22-15-4-2-1-3-5-15/h1-7,10,16,20,23-25H,8-9,11-13H2,(H2,21,22,26)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,15,8,17,14,18,9,10,19,11,12,13,22,21,20,25,26,24,23,27/E:(2,3)(4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9;;s15;;;s17s18;s10s13;s13s15;s16s17;d13;s12;s14;s19;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3272,11.5104,0;5.1978,12.013,0;5.1947,10.0079,0;6.0653,10.5105,0;0,2.0104,0;4.3301,10.5104,0;6.0712,11.5156,0;.866,3.5104,0;6.9298,10.0079,0;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;6.9372,12.0156,0;7.7943,9.5054,0;2.4641,8.0104,0;3.4641,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8938,11.7598,0;5.1963,12.513,0;5.194,9.5079,0;7.1811,10.4402,0;6.6785,9.5756,0;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;6.9372,12.5156,0;8.2281,9.7541,0;2.2141,7.5774,0;

Duplicates CHEMBL108539_s0_p0;CHEMBL1201961_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p0.sdf

Formula	C₁₉H₂₅N₃O₅
MW	375.42
InChIKey	KLGADFIVAAISSR-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.02
logP	1.8903
PSA	123.08
MR	101.301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.47617
PM7_Total_Energy_ev	-4705.75716
PM7_Electronic_Energy_ev	-39180.74629
PM7_Dipole_Debye	3.8908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	368.99
PM7_COSMO_Volue_cubic_ang	460.6
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.381761223977928
OPENEYE_Name	1-[2-[[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NCCNCC(COc2ccc(c(c2)CO)O)O
Canonical_SMILES	OCc1cc(OC[C@H](CNCCNC(=O)Nc2ccccc2)O)ccc1O
InChI	1/C19H25N3O5/c23-12-14-10-17(6-7-18(14)25)27-13-16(24)11-20-8-9-21-19(26)22-15-4-2-1-3-5-15/h1-7,10,16,20,23-25H,8-9,11-13H2,(H2,21,22,26)/f/h21-22H
InChI_3D	1S/C19H25N3O5/c23-12-14-10-17(6-7-18(14)25)27-13-16(24)11-20-8-9-21-19(26)22-15-4-2-1-3-5-15/h1-7,10,16,20,23-25H,8-9,11-13H2,(H2,21,22,26)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,15,8,17,14,18,9,10,19,11,12,13,22,21,20,25,26,24,23,27/E:(2,3)(4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9;;s15;;;s17s18;s10s13;s13s15;s16s17;d13;s12;s14;s19;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3272,11.5104,0;5.1978,12.013,0;5.1947,10.0079,0;6.0653,10.5105,0;0,2.0104,0;4.3301,10.5104,0;6.0712,11.5156,0;.866,3.5104,0;6.9298,10.0079,0;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;6.9372,12.0156,0;7.7943,9.5054,0;2.4641,8.0104,0;3.4641,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8938,11.7598,0;5.1963,12.513,0;5.194,9.5079,0;7.1811,10.4402,0;6.6785,9.5756,0;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;6.9372,12.5156,0;8.2281,9.7541,0;2.2141,7.5774,0;
Duplicates	CHEMBL108539_s0_p0;CHEMBL1201961_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p0.sdf