CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111689_s0 (12762)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey ZQGCSQJVGUFRBL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.60718

PSA 76.36

MR 93.6315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.05047

PM7_Total_Energy_ev -3765.94807

PM7_Electronic_Energy_ev -29467.1483

PM7_Dipole_Debye 1.83429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 352.86

PM7_COSMO_Volue_cubic_ang 412.23

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 3.2795843064746335

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

SMILES C(#N)c1ccc(cc1)C(CN(C(=O)Nc2ccccc2)C(C)C)O

Canonical_SMILES O[C@H](c1ccc(cc1)C#N)CN(C(=O)Nc1ccccc1)C(C)C

InChI 1/C19H21N3O2/c1-14(2)22(19(24)21-17-6-4-3-5-7-17)13-18(23)16-10-8-15(12-20)9-11-16/h3-11,14,18,23H,13H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H21N3O2/c1-14(2)22(19(24)21-17-6-4-3-5-7-17)13-18(23)16-10-8-15(12-20)9-11-16/h3-11,14,18,23H,13H2,1-2H3,(H,21,24)/t18-/m0/s1

AuxInfo 1/1/N:15,16,2,3,4,9,10,5,6,7,8,1,17,19,11,12,13,18,14,20,21,22,24,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;;;;;s12s17;s15s16;t1;s13s14;s14s17s19;d14;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s21;s24;/rC:-4.3391,7.5156,0;;-.8675,.4975,0;.8675,.4975,0;-2.6085,7.5181,0;-3.476,6.0156,0;-1.738,7.0155,0;-2.6055,5.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,7.0156,0;-1.7321,6.0104,0;0,2.0104,0;.866,3.5104,0;2.2321,4.1444,0;1.2321,5.8764,0;0,5.0104,0;-.866,5.5104,0;1.7321,5.0104,0;-5.2052,8.0156,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;-1.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,8.0181,0;-3.9094,5.7662,0;-1.3057,7.2668,0;-2.607,5.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6651,4.3944,0;1.799,3.8944,0;2.4821,3.7114,0;.799,5.6264,0;1.6651,6.1264,0;.9821,6.3094,0;.25,5.4434,0;-.25,4.5774,0;-.616,5.9434,0;2.1651,5.2604,0;-.433,3.2604,0;-1.116,4.2114,0;

Duplicates CHEMBL111689_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111689_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111689_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111689_s0.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	ZQGCSQJVGUFRBL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.60718
PSA	76.36
MR	93.6315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.05047
PM7_Total_Energy_ev	-3765.94807
PM7_Electronic_Energy_ev	-29467.1483
PM7_Dipole_Debye	1.83429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	352.86
PM7_COSMO_Volue_cubic_ang	412.23
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	3.2795843064746335
OPENEYE_Name	1-[(2~{R})-2-(4-cyanophenyl)-2-hydroxy-ethyl]-1-isopropyl-3-phenyl-urea
SMILES	C(#N)c1ccc(cc1)C(CN(C(=O)Nc2ccccc2)C(C)C)O
Canonical_SMILES	O[C@H](c1ccc(cc1)C#N)CN(C(=O)Nc1ccccc1)C(C)C
InChI	1/C19H21N3O2/c1-14(2)22(19(24)21-17-6-4-3-5-7-17)13-18(23)16-10-8-15(12-20)9-11-16/h3-11,14,18,23H,13H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H21N3O2/c1-14(2)22(19(24)21-17-6-4-3-5-7-17)13-18(23)16-10-8-15(12-20)9-11-16/h3-11,14,18,23H,13H2,1-2H3,(H,21,24)/t18-/m0/s1
AuxInfo	1/1/N:15,16,2,3,4,9,10,5,6,7,8,1,17,19,11,12,13,18,14,20,21,22,24,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;;;;;s12s17;s15s16;t1;s13s14;s14s17s19;d14;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s21;s24;/rC:-4.3391,7.5156,0;;-.8675,.4975,0;.8675,.4975,0;-2.6085,7.5181,0;-3.476,6.0156,0;-1.738,7.0155,0;-2.6055,5.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,7.0156,0;-1.7321,6.0104,0;0,2.0104,0;.866,3.5104,0;2.2321,4.1444,0;1.2321,5.8764,0;0,5.0104,0;-.866,5.5104,0;1.7321,5.0104,0;-5.2052,8.0156,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;-1.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,8.0181,0;-3.9094,5.7662,0;-1.3057,7.2668,0;-2.607,5.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6651,4.3944,0;1.799,3.8944,0;2.4821,3.7114,0;.799,5.6264,0;1.6651,6.1264,0;.9821,6.3094,0;.25,5.4434,0;-.25,4.5774,0;-.616,5.9434,0;2.1651,5.2604,0;-.433,3.2604,0;-1.116,4.2114,0;
Duplicates	CHEMBL111689_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111689_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111689_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111689_s0.sdf