CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111124_s0_p0 (12079)

Formula C₁₇H₂₁N₃O₃

MW 315.37

InChIKey NHVHUCFPNMEKLZ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.6917

PSA 93.62

MR 88.8399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.12392

PM7_Total_Energy_ev -3815.98061

PM7_Electronic_Energy_ev -26260.72144

PM7_Dipole_Debye 2.74754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 361.6

PM7_COSMO_Volue_cubic_ang 386.46

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.3914425264013

OPENEYE_Name 1-[2-[[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NCCNCC(c2ccc(cc2)O)O

Canonical_SMILES O=C(Nc1ccccc1)NCCNC[C@@H](c1ccc(cc1)O)O

InChI 1/C17H21N3O3/c21-15-8-6-13(7-9-15)16(22)12-18-10-11-19-17(23)20-14-4-2-1-3-5-14/h1-9,16,18,21-22H,10-12H2,(H2,19,20,23)/f/h19-20H

InChI_3D 1S/C17H21N3O3/c21-15-8-6-13(7-9-15)16(22)12-18-10-11-19-17(23)20-14-4-2-1-3-5-14/h1-9,16,18,21-22H,10-12H2,(H2,19,20,23)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,14,16,10,11,12,17,13,20,19,18,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s16;s11s13;s13s14;s15s16;d13;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5966,9.5079,0;4.3316,9.5079,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,10.5131,0;4.3316,10.5131,0;3.4641,9.0104,0;0,2.0104,0;3.4641,11.0208,0;.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;3.4641,12.0208,0;4.4641,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.164,9.2573,0;4.7643,9.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1629,10.7618,0;4.7653,10.7618,0;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;3.0311,12.2708,0;4.7141,7.5774,0;

Duplicates CHEMBL111124_s0_p0;CHEMBL1201979_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p0.sdf

Formula	C₁₇H₂₁N₃O₃
MW	315.37
InChIKey	NHVHUCFPNMEKLZ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.6917
PSA	93.62
MR	88.8399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.12392
PM7_Total_Energy_ev	-3815.98061
PM7_Electronic_Energy_ev	-26260.72144
PM7_Dipole_Debye	2.74754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	361.6
PM7_COSMO_Volue_cubic_ang	386.46
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.3914425264013
OPENEYE_Name	1-[2-[[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NCCNCC(c2ccc(cc2)O)O
Canonical_SMILES	O=C(Nc1ccccc1)NCCNC[C@@H](c1ccc(cc1)O)O
InChI	1/C17H21N3O3/c21-15-8-6-13(7-9-15)16(22)12-18-10-11-19-17(23)20-14-4-2-1-3-5-14/h1-9,16,18,21-22H,10-12H2,(H2,19,20,23)/f/h19-20H
InChI_3D	1S/C17H21N3O3/c21-15-8-6-13(7-9-15)16(22)12-18-10-11-19-17(23)20-14-4-2-1-3-5-14/h1-9,16,18,21-22H,10-12H2,(H2,19,20,23)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,14,16,10,11,12,17,13,20,19,18,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s16;s11s13;s13s14;s15s16;d13;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5966,9.5079,0;4.3316,9.5079,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,10.5131,0;4.3316,10.5131,0;3.4641,9.0104,0;0,2.0104,0;3.4641,11.0208,0;.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;3.4641,12.0208,0;4.4641,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.164,9.2573,0;4.7643,9.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1629,10.7618,0;4.7653,10.7618,0;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;3.0311,12.2708,0;4.7141,7.5774,0;
Duplicates	CHEMBL111124_s0_p0;CHEMBL1201979_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p0.sdf