CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185682 (2527477)

Formula C₁₈H₁₅ClFN₅O

MW 371.8

InChIKey YUGQWLTZKLNFAF-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.7442

PSA 78.94

MR 99.5141

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.24198

PM7_Total_Energy_ev -4371.43523

PM7_Electronic_Energy_ev -30572.59965

PM7_Dipole_Debye 4.60768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 379.85

PM7_COSMO_Volue_cubic_ang 406.48

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.9292760340632604

OPENEYE_Name 1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(2-fluorophenyl)urea

SMILES c1ccc(c(c1)NC(=O)Nc2cccc(c2)CNc3c(nccn3)Cl)F

Canonical_SMILES O=C(Nc1ccccc1F)Nc1cccc(c1)CNc1nccnc1Cl

InChI 1/C18H15ClFN5O/c19-16-17(22-9-8-21-16)23-11-12-4-3-5-13(10-12)24-18(26)25-15-7-2-1-6-14(15)20/h1-10H,11H2,(H,22,23)(H2,24,25,26)/f/h23-25H

InChI_3D 1S/C18H15ClFN5O/c19-16-17(22-9-8-21-16)23-11-12-4-3-5-13(10-12)24-18(26)25-15-7-2-1-6-14(15)20/h1-10H,11H2,(H,22,23)(H2,24,25,26)

AuxInfo 1/1/N:2,1,3,4,6,7,5,10,9,8,18,11,12,14,13,16,15,17,26,25,20,19,23,21,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;d9;s4d8;d6s8;d5;d7s13;;s15;;s11;s9d15;s10d16;s12s17;s13s17;s15s18;d17;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s21;s22;s23;/rC:8.6819,-4.0085,0;7.8189,-4.5137,0;5.201,1.999,0;4.3364,1.4964,0;8.6818,-3.0085,0;6.0715,1.4965,0;6.9468,-4.0137,0;5.2041,-.0061,0;;0,1.0051,0;4.3336,.4964,0;6.0775,.4914,0;7.8098,-2.5085,0;6.9379,-3.0086,0;1.7348,0,0;1.7348,1.0051,0;6.9437,-1.0086,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;6.9436,-.0086,0;7.8097,-1.5085,0;2.6001,-.5012,0;6.0777,-1.5086,0;6.0703,-2.5112,0;2.6023,1.5026,0;9.1157,-4.2572,0;7.8211,-5.0137,0;5.2002,2.499,0;3.9034,1.7464,0;9.1144,-2.7578,0;6.5038,1.7478,0;6.5153,-4.2663,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7162,-.4358,0;3.2174,.431,0;7.3766,.2414,0;8.2427,-1.2585,0;2.5994,-1.0012,0;

Duplicates CHEMBL5185682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185682.sdf

Formula	C₁₈H₁₅ClFN₅O
MW	371.8
InChIKey	YUGQWLTZKLNFAF-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.7442
PSA	78.94
MR	99.5141
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.24198
PM7_Total_Energy_ev	-4371.43523
PM7_Electronic_Energy_ev	-30572.59965
PM7_Dipole_Debye	4.60768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	379.85
PM7_COSMO_Volue_cubic_ang	406.48
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.9292760340632604
OPENEYE_Name	1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(2-fluorophenyl)urea
SMILES	c1ccc(c(c1)NC(=O)Nc2cccc(c2)CNc3c(nccn3)Cl)F
Canonical_SMILES	O=C(Nc1ccccc1F)Nc1cccc(c1)CNc1nccnc1Cl
InChI	1/C18H15ClFN5O/c19-16-17(22-9-8-21-16)23-11-12-4-3-5-13(10-12)24-18(26)25-15-7-2-1-6-14(15)20/h1-10H,11H2,(H,22,23)(H2,24,25,26)/f/h23-25H
InChI_3D	1S/C18H15ClFN5O/c19-16-17(22-9-8-21-16)23-11-12-4-3-5-13(10-12)24-18(26)25-15-7-2-1-6-14(15)20/h1-10H,11H2,(H,22,23)(H2,24,25,26)
AuxInfo	1/1/N:2,1,3,4,6,7,5,10,9,8,18,11,12,14,13,16,15,17,26,25,20,19,23,21,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;d9;s4d8;d6s8;d5;d7s13;;s15;;s11;s9d15;s10d16;s12s17;s13s17;s15s18;d17;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s21;s22;s23;/rC:8.6819,-4.0085,0;7.8189,-4.5137,0;5.201,1.999,0;4.3364,1.4964,0;8.6818,-3.0085,0;6.0715,1.4965,0;6.9468,-4.0137,0;5.2041,-.0061,0;;0,1.0051,0;4.3336,.4964,0;6.0775,.4914,0;7.8098,-2.5085,0;6.9379,-3.0086,0;1.7348,0,0;1.7348,1.0051,0;6.9437,-1.0086,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;6.9436,-.0086,0;7.8097,-1.5085,0;2.6001,-.5012,0;6.0777,-1.5086,0;6.0703,-2.5112,0;2.6023,1.5026,0;9.1157,-4.2572,0;7.8211,-5.0137,0;5.2002,2.499,0;3.9034,1.7464,0;9.1144,-2.7578,0;6.5038,1.7478,0;6.5153,-4.2663,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7162,-.4358,0;3.2174,.431,0;7.3766,.2414,0;8.2427,-1.2585,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5185682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185682.sdf