CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197369 (2540237)

Formula C₁₈H₁₅ClN₄O₂

MW 354.8

InChIKey SLQIBFACIPLZOT-GJCIOOLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

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 3.2

logP 5.4807

PSA 89.27

MR 98.8888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.32574

PM7_Total_Energy_ev -4014.98932

PM7_Electronic_Energy_ev -28722.47879

PM7_Dipole_Debye 6.15433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 366.16

PM7_COSMO_Volue_cubic_ang 393.8

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.5776697214076245

OPENEYE_Name 1-[3-[(6-amino-3-pyridyl)oxy]phenyl]-3-(4-chlorophenyl)urea

SMILES c1cc(cc(c1)Oc2ccc(nc2)N)NC(=O)Nc3ccc(cc3)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)Nc1cccc(c1)Oc1ccc(nc1)N

InChI 1/C18H15ClN4O2/c19-12-4-6-13(7-5-12)22-18(24)23-14-2-1-3-15(10-14)25-16-8-9-17(20)21-11-16/h1-11H,(H2,20,21)(H2,22,23,24)/f/h22-23H,20H2

InChI_3D 1S/C18H15ClN4O2/c19-12-4-6-13(7-5-12)22-18(24)23-14-2-1-3-15(10-14)25-16-8-9-17(20)21-11-16/h1-11H,(H2,20,21)(H2,22,23,24)

AuxInfo 1/1/N:1,2,5,7,8,3,4,6,9,10,11,16,12,13,14,15,17,18,25,20,19,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;;s3d4;s2d10;d5s10;s6d11;s7d8;s9;;s11d17;s17;s12s18;s13s18;d18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;/rC:.8606,-3.2654,0;1.7273,-3.7642,0;6.0597,-2.2779,0;6.9228,-3.783,0;.862,-2.2602,0;;6.9316,-1.7779,0;7.7948,-3.2829,0;-.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;7.8036,-2.2778,0;-.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;8.6711,-1.7803,0;.4276,-3.5154,0;1.7266,-4.2642,0;5.627,-2.0273,0;6.9206,-4.283,0;.4286,-2.0108,0;0,-.5,0;6.9316,-1.2779,0;8.2263,-3.5355,0;-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 CHEMBL5197369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197369.sdf

Formula	C₁₈H₁₅ClN₄O₂
MW	354.8
InChIKey	SLQIBFACIPLZOT-GJCIOOLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
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	3.2
logP	5.4807
PSA	89.27
MR	98.8888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.32574
PM7_Total_Energy_ev	-4014.98932
PM7_Electronic_Energy_ev	-28722.47879
PM7_Dipole_Debye	6.15433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	366.16
PM7_COSMO_Volue_cubic_ang	393.8
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.5776697214076245
OPENEYE_Name	1-[3-[(6-amino-3-pyridyl)oxy]phenyl]-3-(4-chlorophenyl)urea
SMILES	c1cc(cc(c1)Oc2ccc(nc2)N)NC(=O)Nc3ccc(cc3)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)Nc1cccc(c1)Oc1ccc(nc1)N
InChI	1/C18H15ClN4O2/c19-12-4-6-13(7-5-12)22-18(24)23-14-2-1-3-15(10-14)25-16-8-9-17(20)21-11-16/h1-11H,(H2,20,21)(H2,22,23,24)/f/h22-23H,20H2
InChI_3D	1S/C18H15ClN4O2/c19-12-4-6-13(7-5-12)22-18(24)23-14-2-1-3-15(10-14)25-16-8-9-17(20)21-11-16/h1-11H,(H2,20,21)(H2,22,23,24)
AuxInfo	1/1/N:1,2,5,7,8,3,4,6,9,10,11,16,12,13,14,15,17,18,25,20,19,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;;s3d4;s2d10;d5s10;s6d11;s7d8;s9;;s11d17;s17;s12s18;s13s18;d18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;/rC:.8606,-3.2654,0;1.7273,-3.7642,0;6.0597,-2.2779,0;6.9228,-3.783,0;.862,-2.2602,0;;6.9316,-1.7779,0;7.7948,-3.2829,0;-.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;7.8036,-2.2778,0;-.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;8.6711,-1.7803,0;.4276,-3.5154,0;1.7266,-4.2642,0;5.627,-2.0273,0;6.9206,-4.283,0;.4286,-2.0108,0;0,-.5,0;6.9316,-1.2779,0;8.2263,-3.5355,0;-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	CHEMBL5197369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197369.sdf