CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111763_s0_p0 (12844)

Formula C₁₇H₂₁N₃O₄

MW 331.37

InChIKey JAQNNRQRUOPBJX-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -0.28

logP 2.3973

PSA 113.85

MR 90.8629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.85953

PM7_Total_Energy_ev -4111.41788

PM7_Electronic_Energy_ev -28439.73434

PM7_Dipole_Debye 4.54148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 371.28

PM7_COSMO_Volue_cubic_ang 396.06

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.5529366247329692

OPENEYE_Name 1-[2-[[(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]amino]ethyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NCCNCC(c2cc(cc(c2)O)O)O

Canonical_SMILES O=C(Nc1ccccc1)NCCNC[C@@H](c1cc(O)cc(c1)O)O

InChI 1/C17H21N3O4/c21-14-8-12(9-15(22)10-14)16(23)11-18-6-7-19-17(24)20-13-4-2-1-3-5-13/h1-5,8-10,16,18,21-23H,6-7,11H2,(H2,19,20,24)/f/h19-20H

InChI_3D 1S/C17H21N3O4/c21-14-8-12(9-15(22)10-14)16(23)11-18-6-7-19-17(24)20-13-4-2-1-3-5-13/h1-5,8-10,16,18,21-23H,6-7,11H2,(H2,19,20,24)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,15,14,6,7,8,16,9,10,11,12,17,13,20,19,18,22,23,24,21/E:(2,3)(4,5)(8,9)(14,15)(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;;;s14;;s9s16;s10s13;s13s14;s15s16;d13;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3294,9.5117,0;2.5943,9.5143,0;3.464,11.0156,0;3.4641,9.0104,0;0,2.0104,0;4.3338,10.5117,0;2.5898,10.5194,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,7.0104,0;3.4641,8.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;5.2013,11.0092,0;1.7245,11.0207,0;4.4641,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7621,9.261,0;2.1617,9.2636,0;3.4662,11.5156,0;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;2.9641,8.0104,0;-.433,3.2604,0;.433,4.7604,0;3.8971,5.7604,0;5.2027,11.5092,0;1.2912,10.7713,0;4.7141,7.5774,0;

Duplicates CHEMBL111763_s0_p0;CHEMBL1201973_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p0.sdf

Formula	C₁₇H₂₁N₃O₄
MW	331.37
InChIKey	JAQNNRQRUOPBJX-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-0.28
logP	2.3973
PSA	113.85
MR	90.8629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.85953
PM7_Total_Energy_ev	-4111.41788
PM7_Electronic_Energy_ev	-28439.73434
PM7_Dipole_Debye	4.54148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	371.28
PM7_COSMO_Volue_cubic_ang	396.06
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.5529366247329692
OPENEYE_Name	1-[2-[[(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]amino]ethyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NCCNCC(c2cc(cc(c2)O)O)O
Canonical_SMILES	O=C(Nc1ccccc1)NCCNC[C@@H](c1cc(O)cc(c1)O)O
InChI	1/C17H21N3O4/c21-14-8-12(9-15(22)10-14)16(23)11-18-6-7-19-17(24)20-13-4-2-1-3-5-13/h1-5,8-10,16,18,21-23H,6-7,11H2,(H2,19,20,24)/f/h19-20H
InChI_3D	1S/C17H21N3O4/c21-14-8-12(9-15(22)10-14)16(23)11-18-6-7-19-17(24)20-13-4-2-1-3-5-13/h1-5,8-10,16,18,21-23H,6-7,11H2,(H2,19,20,24)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,15,14,6,7,8,16,9,10,11,12,17,13,20,19,18,22,23,24,21/E:(2,3)(4,5)(8,9)(14,15)(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;;;s14;;s9s16;s10s13;s13s14;s15s16;d13;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3294,9.5117,0;2.5943,9.5143,0;3.464,11.0156,0;3.4641,9.0104,0;0,2.0104,0;4.3338,10.5117,0;2.5898,10.5194,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,7.0104,0;3.4641,8.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;5.2013,11.0092,0;1.7245,11.0207,0;4.4641,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7621,9.261,0;2.1617,9.2636,0;3.4662,11.5156,0;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;2.9641,8.0104,0;-.433,3.2604,0;.433,4.7604,0;3.8971,5.7604,0;5.2027,11.5092,0;1.2912,10.7713,0;4.7141,7.5774,0;
Duplicates	CHEMBL111763_s0_p0;CHEMBL1201973_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p0.sdf