CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192092 (2534461)

Formula C₁₈H₁₅ClN₄O₂

MW 354.8

InChIKey VPLOLDUAWZVRPI-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 5.31904

PM7_Total_Energy_ev -4014.974

PM7_Electronic_Energy_ev -28998.02565

PM7_Dipole_Debye 3.79207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 364.12

PM7_COSMO_Volue_cubic_ang 393.89

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.586130929035421

OPENEYE_Name 1-[3-[(6-amino-3-pyridyl)oxy]phenyl]-3-(2-chlorophenyl)urea

SMILES c1ccc(c(c1)NC(=O)Nc2cccc(c2)Oc3ccc(nc3)N)Cl

Canonical_SMILES O=C(Nc1ccccc1Cl)Nc1cccc(c1)Oc1ccc(nc1)N

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

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

AuxInfo 1/1/N:2,1,3,5,6,8,4,7,9,10,11,12,14,15,16,13,17,18,25,20,19,21,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;;s5d10;d4;d6s10;s7d11;d8s13;s9;;s11d17;s17;s12s18;s13s18;d18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;/rC:5.1866,-7.7755,0;4.322,-8.2781,0;.8606,-3.2654,0;5.1895,-6.7755,0;1.7273,-3.7642,0;.862,-2.2602,0;;3.4515,-7.7755,0;-.8675,.4975,0;2.597,-2.2627,0;.8675,1.5027,0;2.5956,-3.2679,0;4.3189,-6.2729,0;1.7303,-1.7538,0;.8675,.4975,0;3.4455,-6.7704,0;-.8675,1.5027,0;3.4572,-4.7704,0;0,2.0104,0;-1.735,2.0001,0;3.4601,-3.7704,0;4.3218,-5.2729,0;2.5898,-5.2679,0;1.7328,-.0038,0;2.5794,-6.2704,0;5.6196,-8.0255,0;4.3228,-8.7781,0;.4276,-3.5154,0;5.6228,-6.5261,0;1.7266,-4.2642,0;.4286,-2.0108,0;0,-.5,0;3.0192,-8.0268,0;-1.3001,.2469,0;3.0311,-2.0146,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.8939,-3.5217,0;4.7555,-5.0242,0;

Duplicates CHEMBL5192092

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192092.sdf

Formula	C₁₈H₁₅ClN₄O₂
MW	354.8
InChIKey	VPLOLDUAWZVRPI-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	5.31904
PM7_Total_Energy_ev	-4014.974
PM7_Electronic_Energy_ev	-28998.02565
PM7_Dipole_Debye	3.79207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	364.12
PM7_COSMO_Volue_cubic_ang	393.89
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.586130929035421
OPENEYE_Name	1-[3-[(6-amino-3-pyridyl)oxy]phenyl]-3-(2-chlorophenyl)urea
SMILES	c1ccc(c(c1)NC(=O)Nc2cccc(c2)Oc3ccc(nc3)N)Cl
Canonical_SMILES	O=C(Nc1ccccc1Cl)Nc1cccc(c1)Oc1ccc(nc1)N
InChI	1/C18H15ClN4O2/c19-15-6-1-2-7-16(15)23-18(24)22-12-4-3-5-13(10-12)25-14-8-9-17(20)21-11-14/h1-11H,(H2,20,21)(H2,22,23,24)/f/h22-23H,20H2
InChI_3D	1S/C18H15ClN4O2/c19-15-6-1-2-7-16(15)23-18(24)22-12-4-3-5-13(10-12)25-14-8-9-17(20)21-11-14/h1-11H,(H2,20,21)(H2,22,23,24)
AuxInfo	1/1/N:2,1,3,5,6,8,4,7,9,10,11,12,14,15,16,13,17,18,25,20,19,21,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;;s5d10;d4;d6s10;s7d11;d8s13;s9;;s11d17;s17;s12s18;s13s18;d18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;/rC:5.1866,-7.7755,0;4.322,-8.2781,0;.8606,-3.2654,0;5.1895,-6.7755,0;1.7273,-3.7642,0;.862,-2.2602,0;;3.4515,-7.7755,0;-.8675,.4975,0;2.597,-2.2627,0;.8675,1.5027,0;2.5956,-3.2679,0;4.3189,-6.2729,0;1.7303,-1.7538,0;.8675,.4975,0;3.4455,-6.7704,0;-.8675,1.5027,0;3.4572,-4.7704,0;0,2.0104,0;-1.735,2.0001,0;3.4601,-3.7704,0;4.3218,-5.2729,0;2.5898,-5.2679,0;1.7328,-.0038,0;2.5794,-6.2704,0;5.6196,-8.0255,0;4.3228,-8.7781,0;.4276,-3.5154,0;5.6228,-6.5261,0;1.7266,-4.2642,0;.4286,-2.0108,0;0,-.5,0;3.0192,-8.0268,0;-1.3001,.2469,0;3.0311,-2.0146,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.8939,-3.5217,0;4.7555,-5.0242,0;
Duplicates	CHEMBL5192092
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192092.sdf