CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193346 (2535832)

Formula C₁₈H₁₆N₄O₂

MW 320.35

InChIKey LBAGQAUKWZQRJI-JFRKDZMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.8273

PSA 89.27

MR 93.8788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.4161

PM7_Total_Energy_ev -3761.44845

PM7_Electronic_Energy_ev -26960.78103

PM7_Dipole_Debye 5.3608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 346.86

PM7_COSMO_Volue_cubic_ang 373.43

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.3662305389221556

OPENEYE_Name 1-[3-[(6-amino-3-pyridyl)oxy]phenyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)Nc2cccc(c2)Oc3ccc(nc3)N

Canonical_SMILES O=C(Nc1ccccc1)Nc1cccc(c1)Oc1ccc(nc1)N

InChI 1/C18H16N4O2/c19-17-10-9-16(12-20-17)24-15-8-4-7-14(11-15)22-18(23)21-13-5-2-1-3-6-13/h1-12H,(H2,19,20)(H2,21,22,23)/f/h21-22H,19H2

InChI_3D 1S/C18H16N4O2/c19-17-10-9-16(12-20-17)24-15-8-4-7-14(11-15)22-18(23)21-13-5-2-1-3-6-13/h1-12H,(H2,19,20)(H2,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,20,19,21,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;d5s6;s7d11;d8s11;s9d12;s10;;s12d17;s17;s13s18;s14s18;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s22;/rC:7.8036,-2.2778,0;7.8036,-3.2778,0;6.9405,-1.7728,0;.8606,-3.2654,0;6.9316,-3.7779,0;6.0685,-2.2729,0;1.7273,-3.7642,0;.862,-2.2602,0;;-.8675,.4975,0;2.597,-2.2627,0;.8675,1.5027,0;6.0597,-3.278,0;2.5956,-3.2679,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;4.3276,-3.2729,0;0,2.0104,0;-1.735,2.0001,0;5.1922,-3.7754,0;3.4601,-3.7704,0;4.3305,-2.2729,0;1.7328,-.0038,0;8.2374,-2.0291,0;8.2363,-3.5285,0;6.9427,-1.2728,0;.4276,-3.5154,0;6.9317,-4.2779,0;5.637,-2.0203,0;1.7266,-4.2642,0;.4286,-2.0108,0;0,-.5,0;-1.3001,.2469,0;3.0311,-2.0146,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;5.1907,-4.2754,0;3.4587,-4.2704,0;

Duplicates CHEMBL5193346

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193346.sdf

Formula	C₁₈H₁₆N₄O₂
MW	320.35
InChIKey	LBAGQAUKWZQRJI-JFRKDZMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.8273
PSA	89.27
MR	93.8788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.4161
PM7_Total_Energy_ev	-3761.44845
PM7_Electronic_Energy_ev	-26960.78103
PM7_Dipole_Debye	5.3608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	346.86
PM7_COSMO_Volue_cubic_ang	373.43
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.3662305389221556
OPENEYE_Name	1-[3-[(6-amino-3-pyridyl)oxy]phenyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)Nc2cccc(c2)Oc3ccc(nc3)N
Canonical_SMILES	O=C(Nc1ccccc1)Nc1cccc(c1)Oc1ccc(nc1)N
InChI	1/C18H16N4O2/c19-17-10-9-16(12-20-17)24-15-8-4-7-14(11-15)22-18(23)21-13-5-2-1-3-6-13/h1-12H,(H2,19,20)(H2,21,22,23)/f/h21-22H,19H2
InChI_3D	1S/C18H16N4O2/c19-17-10-9-16(12-20-17)24-15-8-4-7-14(11-15)22-18(23)21-13-5-2-1-3-6-13/h1-12H,(H2,19,20)(H2,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,20,19,21,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;;;d5s6;s7d11;d8s11;s9d12;s10;;s12d17;s17;s13s18;s14s18;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s22;/rC:7.8036,-2.2778,0;7.8036,-3.2778,0;6.9405,-1.7728,0;.8606,-3.2654,0;6.9316,-3.7779,0;6.0685,-2.2729,0;1.7273,-3.7642,0;.862,-2.2602,0;;-.8675,.4975,0;2.597,-2.2627,0;.8675,1.5027,0;6.0597,-3.278,0;2.5956,-3.2679,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;4.3276,-3.2729,0;0,2.0104,0;-1.735,2.0001,0;5.1922,-3.7754,0;3.4601,-3.7704,0;4.3305,-2.2729,0;1.7328,-.0038,0;8.2374,-2.0291,0;8.2363,-3.5285,0;6.9427,-1.2728,0;.4276,-3.5154,0;6.9317,-4.2779,0;5.637,-2.0203,0;1.7266,-4.2642,0;.4286,-2.0108,0;0,-.5,0;-1.3001,.2469,0;3.0311,-2.0146,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;5.1907,-4.2754,0;3.4587,-4.2704,0;
Duplicates	CHEMBL5193346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193346.sdf