CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103898 (4018)

Formula C₁₉H₁₉N₃O₂

MW 321.38

InChIKey RUELGLDPNWWVTN-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 4.0715

PSA 63.25

MR 95.0324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.50926

PM7_Total_Energy_ev -3738.86683

PM7_Electronic_Energy_ev -27666.93909

PM7_Dipole_Debye 4.93748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 352.86

PM7_COSMO_Volue_cubic_ang 392.51

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 3.0864594450373533

OPENEYE_Name 1-(5-isoquinolyl)-3-[2-(4-methoxyphenyl)ethyl]urea

SMILES c1cc2cnccc2c(c1)NC(=O)NCCc3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)CCNC(=O)Nc1cccc2c1ccnc2

InChI 1/C19H19N3O2/c1-24-16-7-5-14(6-8-16)9-12-21-19(23)22-18-4-2-3-15-13-20-11-10-17(15)18/h2-8,10-11,13H,9,12H2,1H3,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C19H19N3O2/c1-24-16-7-5-14(6-8-16)9-12-21-19(23)22-18-4-2-3-15-13-20-11-10-17(15)18/h2-8,10-11,13H,9,12H2,1H3,(H2,21,22,23)

AuxInfo 1/1/N:17,1,2,5,3,4,6,7,18,8,9,19,10,13,11,15,12,14,16,20,22,21,23,24/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;;s13;s18;s9d10;s14s16;s16s19;d16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:0,1.0089,0;.8707,1.5185,0;-3.4543,-4.0014,0;-2.5852,-5.503,0;;-4.3242,-4.5049,0;-3.4551,-6.0066,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5891,-4.503,0;.8707,-.4993,0;-4.3291,-5.5101,0;.0063,-2.0002,0;-6.0612,-5.5119,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-5.1946,-6.011,0;-.4338,1.2576,0;.8707,2.0185,0;-3.4541,-3.5014,0;-2.1515,-5.7519,0;-.4326,-.2506,0;-4.7568,-4.2541,0;-3.4531,-6.5066,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-5.8116,-5.0786,0;-6.3107,-5.9452,0;-6.4944,-5.2624,0;-1.9741,-3.5693,0;-1.4732,-4.4348,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;

Duplicates CHEMBL103898

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103898.sdf

Formula	C₁₉H₁₉N₃O₂
MW	321.38
InChIKey	RUELGLDPNWWVTN-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	4.0715
PSA	63.25
MR	95.0324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.50926
PM7_Total_Energy_ev	-3738.86683
PM7_Electronic_Energy_ev	-27666.93909
PM7_Dipole_Debye	4.93748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	352.86
PM7_COSMO_Volue_cubic_ang	392.51
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	3.0864594450373533
OPENEYE_Name	1-(5-isoquinolyl)-3-[2-(4-methoxyphenyl)ethyl]urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCCc3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)CCNC(=O)Nc1cccc2c1ccnc2
InChI	1/C19H19N3O2/c1-24-16-7-5-14(6-8-16)9-12-21-19(23)22-18-4-2-3-15-13-20-11-10-17(15)18/h2-8,10-11,13H,9,12H2,1H3,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C19H19N3O2/c1-24-16-7-5-14(6-8-16)9-12-21-19(23)22-18-4-2-3-15-13-20-11-10-17(15)18/h2-8,10-11,13H,9,12H2,1H3,(H2,21,22,23)
AuxInfo	1/1/N:17,1,2,5,3,4,6,7,18,8,9,19,10,13,11,15,12,14,16,20,22,21,23,24/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;;s13;s18;s9d10;s14s16;s16s19;d16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:0,1.0089,0;.8707,1.5185,0;-3.4543,-4.0014,0;-2.5852,-5.503,0;;-4.3242,-4.5049,0;-3.4551,-6.0066,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5891,-4.503,0;.8707,-.4993,0;-4.3291,-5.5101,0;.0063,-2.0002,0;-6.0612,-5.5119,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-5.1946,-6.011,0;-.4338,1.2576,0;.8707,2.0185,0;-3.4541,-3.5014,0;-2.1515,-5.7519,0;-.4326,-.2506,0;-4.7568,-4.2541,0;-3.4531,-6.5066,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-5.8116,-5.0786,0;-6.3107,-5.9452,0;-6.4944,-5.2624,0;-1.9741,-3.5693,0;-1.4732,-4.4348,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;
Duplicates	CHEMBL103898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103898.sdf