CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191590 (2533927)

Formula C₂₀H₂₀ClN₅O

MW 381.86

InChIKey DUCUIAIJZWEHIK-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

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 4.09

logP 5.2219

PSA 78.94

MR 109.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.92171

PM7_Total_Energy_ev -4219.55733

PM7_Electronic_Energy_ev -32150.92837

PM7_Dipole_Debye 6.43434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 409.35

PM7_COSMO_Volue_cubic_ang 443.93

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.8107868009089763

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

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2C)C)CNc3c(nccn3)Cl

Canonical_SMILES O=C(Nc1ccc(cc1C)C)Nc1cccc(c1)CNc1nccnc1Cl

InChI 1/C20H20ClN5O/c1-13-6-7-17(14(2)10-13)26-20(27)25-16-5-3-4-15(11-16)12-24-19-18(21)22-8-9-23-19/h3-11H,12H2,1-2H3,(H,23,24)(H2,25,26,27)/f/h24-26H

InChI_3D 1S/C20H20ClN5O/c1-13-6-7-17(14(2)10-13)26-20(27)25-16-5-3-4-15(11-16)12-24-19-18(21)22-8-9-23-19/h3-11H,12H2,1-2H3,(H,23,24)(H2,25,26,27)

AuxInfo 1/1/N:18,19,1,2,4,3,5,9,8,6,7,20,10,12,11,13,14,16,15,17,27,22,21,25,23,24,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s3d6;s2d7;s6;d4s7;s5d12;;s15;;s10;s12;s11;s8d15;s9d16;s13s17;s14s17;s15s20;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:5.201,1.999,0;4.3364,1.4964,0;10.418,1.9994,0;6.0715,1.4965,0;9.5475,1.4967,0;11.2856,.4969,0;5.2041,-.0061,0;;0,1.0051,0;11.2826,1.4969,0;4.3336,.4964,0;10.4151,-.0058,0;6.0775,.4914,0;9.5416,.4916,0;1.7348,0,0;1.7348,1.0051,0;7.8096,.4915,0;12.1486,1.997,0;10.4181,-1.0058,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;6.9436,-.0086,0;8.6756,-.0085,0;2.6001,-.5012,0;7.8095,1.4915,0;2.6023,1.5026,0;5.2002,2.499,0;3.9034,1.7464,0;10.4187,2.4994,0;6.5038,1.7478,0;9.1152,1.748,0;11.719,.2475,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;12.3986,1.564,0;11.8986,2.43,0;12.5816,2.247,0;10.9181,-1.0043,0;9.9181,-1.0073,0;10.4196,-1.5058,0;3.7162,-.4358,0;3.2174,.431,0;6.9436,-.5086,0;8.6757,-.5085,0;2.5994,-1.0012,0;

Duplicates CHEMBL5191590

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191590.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191590.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191590.sdf

Formula	C₂₀H₂₀ClN₅O
MW	381.86
InChIKey	DUCUIAIJZWEHIK-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
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	4.09
logP	5.2219
PSA	78.94
MR	109.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.92171
PM7_Total_Energy_ev	-4219.55733
PM7_Electronic_Energy_ev	-32150.92837
PM7_Dipole_Debye	6.43434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	409.35
PM7_COSMO_Volue_cubic_ang	443.93
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.8107868009089763
OPENEYE_Name	1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(2,4-dimethylphenyl)urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2C)C)CNc3c(nccn3)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1C)C)Nc1cccc(c1)CNc1nccnc1Cl
InChI	1/C20H20ClN5O/c1-13-6-7-17(14(2)10-13)26-20(27)25-16-5-3-4-15(11-16)12-24-19-18(21)22-8-9-23-19/h3-11H,12H2,1-2H3,(H,23,24)(H2,25,26,27)/f/h24-26H
InChI_3D	1S/C20H20ClN5O/c1-13-6-7-17(14(2)10-13)26-20(27)25-16-5-3-4-15(11-16)12-24-19-18(21)22-8-9-23-19/h3-11H,12H2,1-2H3,(H,23,24)(H2,25,26,27)
AuxInfo	1/1/N:18,19,1,2,4,3,5,9,8,6,7,20,10,12,11,13,14,16,15,17,27,22,21,25,23,24,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s3d6;s2d7;s6;d4s7;s5d12;;s15;;s10;s12;s11;s8d15;s9d16;s13s17;s14s17;s15s20;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:5.201,1.999,0;4.3364,1.4964,0;10.418,1.9994,0;6.0715,1.4965,0;9.5475,1.4967,0;11.2856,.4969,0;5.2041,-.0061,0;;0,1.0051,0;11.2826,1.4969,0;4.3336,.4964,0;10.4151,-.0058,0;6.0775,.4914,0;9.5416,.4916,0;1.7348,0,0;1.7348,1.0051,0;7.8096,.4915,0;12.1486,1.997,0;10.4181,-1.0058,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;6.9436,-.0086,0;8.6756,-.0085,0;2.6001,-.5012,0;7.8095,1.4915,0;2.6023,1.5026,0;5.2002,2.499,0;3.9034,1.7464,0;10.4187,2.4994,0;6.5038,1.7478,0;9.1152,1.748,0;11.719,.2475,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;12.3986,1.564,0;11.8986,2.43,0;12.5816,2.247,0;10.9181,-1.0043,0;9.9181,-1.0073,0;10.4196,-1.5058,0;3.7162,-.4358,0;3.2174,.431,0;6.9436,-.5086,0;8.6757,-.5085,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5191590
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191590.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191590.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191590.sdf