CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104794 (4990)

Formula C₁₈H₁₉N₃O

MW 293.37

InChIKey CHQGSDAUFUMOBE-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.64578

PSA 64.92

MR 89.1484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.56976

PM7_Total_Energy_ev -3320.87802

PM7_Electronic_Energy_ev -24529.12942

PM7_Dipole_Debye 8.80855

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 332.71

PM7_COSMO_Volue_cubic_ang 371.51

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.8790574065050554

OPENEYE_Name 1-(2-~{tert}-butyl-5-cyano-phenyl)-3-phenyl-urea

SMILES C(#N)c1ccc(c(c1)NC(=O)Nc2ccccc2)C(C)(C)C

Canonical_SMILES N#Cc1ccc(c(c1)NC(=O)Nc1ccccc1)C(C)(C)C

InChI 1/C18H19N3O/c1-18(2,3)15-10-9-13(12-19)11-16(15)21-17(22)20-14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C18H19N3O/c1-18(2,3)15-10-9-13(12-19)11-16(15)21-17(22)20-14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,20,21,22)

AuxInfo 1/1/N:15,16,17,2,3,4,7,8,5,6,9,1,10,12,11,13,14,18,19,20,21,22/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;;s1s5d9;s6;d7s8;s9d11;;;;;s11s15s16s17;t1;s12s14;s13s14;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:-3.476,6.7681,0;;-.8675,.4975,0;.8675,.4975,0;-4.3391,5.2656,0;-4.342,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,5.2655,0;-3.4745,5.7681,0;-3.4715,3.763,0;0,2.0104,0;-2.5981,4.2604,0;-.866,4.2604,0;-4.4767,2.0159,0;-3.4796,1.013,0;-2.4767,2.01,0;-3.4767,2.013,0;-3.4774,7.7681,0;0,3.7604,0;-1.7321,3.7604,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7721,5.5156,0;-4.7754,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,5.5168,0;-4.4752,2.5159,0;-4.4781,1.5159,0;-4.9767,2.0174,0;-3.9796,1.0145,0;-2.9796,1.0115,0;-3.4811,.513,0;-2.4782,1.51,0;-2.4752,2.51,0;-1.9767,2.0086,0;.433,4.0104,0;-1.7321,3.2604,0;

Duplicates CHEMBL104794

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104794.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104794.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104794.sdf

Formula	C₁₈H₁₉N₃O
MW	293.37
InChIKey	CHQGSDAUFUMOBE-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.64578
PSA	64.92
MR	89.1484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.56976
PM7_Total_Energy_ev	-3320.87802
PM7_Electronic_Energy_ev	-24529.12942
PM7_Dipole_Debye	8.80855
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	332.71
PM7_COSMO_Volue_cubic_ang	371.51
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.8790574065050554
OPENEYE_Name	1-(2-~{tert}-butyl-5-cyano-phenyl)-3-phenyl-urea
SMILES	C(#N)c1ccc(c(c1)NC(=O)Nc2ccccc2)C(C)(C)C
Canonical_SMILES	N#Cc1ccc(c(c1)NC(=O)Nc1ccccc1)C(C)(C)C
InChI	1/C18H19N3O/c1-18(2,3)15-10-9-13(12-19)11-16(15)21-17(22)20-14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C18H19N3O/c1-18(2,3)15-10-9-13(12-19)11-16(15)21-17(22)20-14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,20,21,22)
AuxInfo	1/1/N:15,16,17,2,3,4,7,8,5,6,9,1,10,12,11,13,14,18,19,20,21,22/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;;s1s5d9;s6;d7s8;s9d11;;;;;s11s15s16s17;t1;s12s14;s13s14;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:-3.476,6.7681,0;;-.8675,.4975,0;.8675,.4975,0;-4.3391,5.2656,0;-4.342,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,5.2655,0;-3.4745,5.7681,0;-3.4715,3.763,0;0,2.0104,0;-2.5981,4.2604,0;-.866,4.2604,0;-4.4767,2.0159,0;-3.4796,1.013,0;-2.4767,2.01,0;-3.4767,2.013,0;-3.4774,7.7681,0;0,3.7604,0;-1.7321,3.7604,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7721,5.5156,0;-4.7754,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,5.5168,0;-4.4752,2.5159,0;-4.4781,1.5159,0;-4.9767,2.0174,0;-3.9796,1.0145,0;-2.9796,1.0115,0;-3.4811,.513,0;-2.4782,1.51,0;-2.4752,2.51,0;-1.9767,2.0086,0;.433,4.0104,0;-1.7321,3.2604,0;
Duplicates	CHEMBL104794
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104794.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104794.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104794.sdf