CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199248 (2542207)

Formula C₂₂H₂₄ClN₅O

MW 409.92

InChIKey LDANOMCCIQDZKX-ZFAKBIADNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

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 4.81

logP 5.7299

PSA 78.94

MR 119.102

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.53694

PM7_Total_Energy_ev -4519.41513

PM7_Electronic_Energy_ev -36398.86116

PM7_Dipole_Debye 6.47528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 445.07

PM7_COSMO_Volue_cubic_ang 491.14

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.8057823232323233

OPENEYE_Name 1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(2,4-diethylphenyl)urea

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2CC)CC)CNc3c(nccn3)Cl

Canonical_SMILES CCc1cc(CC)ccc1NC(=O)Nc1cccc(c1)CNc1nccnc1Cl

InChI 1/C22H24ClN5O/c1-3-15-8-9-19(17(4-2)12-15)28-22(29)27-18-7-5-6-16(13-18)14-26-21-20(23)24-10-11-25-21/h5-13H,3-4,14H2,1-2H3,(H,25,26)(H2,27,28,29)/f/h26-28H

InChI_3D 1S/C22H24ClN5O/c1-3-15-8-9-19(17(4-2)12-15)28-22(29)27-18-7-5-6-16(13-18)14-26-21-20(23)24-10-11-25-21/h5-13H,3-4,14H2,1-2H3,(H,25,26)(H2,27,28,29)

AuxInfo 1/1/N:18,19,20,21,1,2,4,3,5,9,8,6,7,22,10,11,12,13,14,16,15,17,29,24,23,27,25,26,28/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s3d6;s2d7;s6;d4s7;s5d12;;s15;;;;s10s18;s12s19;s11;s8d15;s9d16;s13s17;s14s17;s15s22;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:5.201,1.999,0;4.3364,1.4964,0;6.9424,-4.0215,0;6.0715,1.4965,0;6.9423,-3.0163,0;8.6774,-4.0214,0;5.2041,-.0061,0;;0,1.0051,0;7.8099,-4.5189,0;4.3336,.4964,0;8.6773,-3.0162,0;6.0775,.4914,0;7.8098,-2.5085,0;1.7348,0,0;1.7348,1.0051,0;6.9437,-1.0086,0;7.8101,-6.5189,0;10.4122,-2.0212,0;7.81,-5.5189,0;9.5448,-2.5187,0;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;2.6023,1.5026,0;5.2002,2.499,0;3.9034,1.7464,0;6.5098,-4.2721,0;6.5038,1.7478,0;6.5085,-2.7676,0;9.11,-4.272,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;8.3101,-6.5189,0;7.3101,-6.519,0;7.8101,-7.0189,0;10.661,-2.4549,0;10.1635,-1.5874,0;10.846,-1.7724,0;8.31,-5.5189,0;7.31,-5.519,0;9.7935,-2.9524,0;9.296,-2.0849,0;3.7162,-.4358,0;3.2174,.431,0;7.3766,.2414,0;8.2427,-1.2585,0;2.5994,-1.0012,0;

Duplicates CHEMBL5199248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199248.sdf

Formula	C₂₂H₂₄ClN₅O
MW	409.92
InChIKey	LDANOMCCIQDZKX-ZFAKBIADNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
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	4.81
logP	5.7299
PSA	78.94
MR	119.102
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.53694
PM7_Total_Energy_ev	-4519.41513
PM7_Electronic_Energy_ev	-36398.86116
PM7_Dipole_Debye	6.47528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	445.07
PM7_COSMO_Volue_cubic_ang	491.14
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.8057823232323233
OPENEYE_Name	1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(2,4-diethylphenyl)urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2CC)CC)CNc3c(nccn3)Cl
Canonical_SMILES	CCc1cc(CC)ccc1NC(=O)Nc1cccc(c1)CNc1nccnc1Cl
InChI	1/C22H24ClN5O/c1-3-15-8-9-19(17(4-2)12-15)28-22(29)27-18-7-5-6-16(13-18)14-26-21-20(23)24-10-11-25-21/h5-13H,3-4,14H2,1-2H3,(H,25,26)(H2,27,28,29)/f/h26-28H
InChI_3D	1S/C22H24ClN5O/c1-3-15-8-9-19(17(4-2)12-15)28-22(29)27-18-7-5-6-16(13-18)14-26-21-20(23)24-10-11-25-21/h5-13H,3-4,14H2,1-2H3,(H,25,26)(H2,27,28,29)
AuxInfo	1/1/N:18,19,20,21,1,2,4,3,5,9,8,6,7,22,10,11,12,13,14,16,15,17,29,24,23,27,25,26,28/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s3d6;s2d7;s6;d4s7;s5d12;;s15;;;;s10s18;s12s19;s11;s8d15;s9d16;s13s17;s14s17;s15s22;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:5.201,1.999,0;4.3364,1.4964,0;6.9424,-4.0215,0;6.0715,1.4965,0;6.9423,-3.0163,0;8.6774,-4.0214,0;5.2041,-.0061,0;;0,1.0051,0;7.8099,-4.5189,0;4.3336,.4964,0;8.6773,-3.0162,0;6.0775,.4914,0;7.8098,-2.5085,0;1.7348,0,0;1.7348,1.0051,0;6.9437,-1.0086,0;7.8101,-6.5189,0;10.4122,-2.0212,0;7.81,-5.5189,0;9.5448,-2.5187,0;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;2.6023,1.5026,0;5.2002,2.499,0;3.9034,1.7464,0;6.5098,-4.2721,0;6.5038,1.7478,0;6.5085,-2.7676,0;9.11,-4.272,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;8.3101,-6.5189,0;7.3101,-6.519,0;7.8101,-7.0189,0;10.661,-2.4549,0;10.1635,-1.5874,0;10.846,-1.7724,0;8.31,-5.5189,0;7.31,-5.519,0;9.7935,-2.9524,0;9.296,-2.0849,0;3.7162,-.4358,0;3.2174,.431,0;7.3766,.2414,0;8.2427,-1.2585,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5199248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199248.sdf