CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185954 (2527774)

Formula C₁₈H₂₂ClN₅O

MW 359.86

InChIKey QDCLCPQIXPQROL-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

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 3.91

logP 4.7332

PSA 78.94

MR 100.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.99719

PM7_Total_Energy_ev -4001.39987

PM7_Electronic_Energy_ev -30323.01931

PM7_Dipole_Debye 6.22635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 388.25

PM7_COSMO_Volue_cubic_ang 423.32

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.8554174990863688

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

SMILES c1cc(cc(c1)NC(=O)NC2CCCCC2)CNc3c(nccn3)Cl

Canonical_SMILES O=C(Nc1cccc(c1)CNc1nccnc1Cl)NC1CCCCC1

InChI 1/C18H22ClN5O/c19-16-17(21-10-9-20-16)22-12-13-5-4-8-15(11-13)24-18(25)23-14-6-2-1-3-7-14/h4-5,8-11,14H,1-3,6-7,12H2,(H,21,22)(H2,23,24,25)/f/h22-24H

InChI_3D 1S/C18H22ClN5O/c19-16-17(21-10-9-20-16)22-12-13-5-4-8-15(11-13)24-18(25)23-14-6-2-1-3-7-14/h4-5,8-11,14H,1-3,6-7,12H2,(H,21,22)(H2,23,24,25)

AuxInfo 1/1/N:12,13,14,1,2,15,16,3,6,5,4,18,7,17,8,10,9,11,25,20,19,22,23,21,24/E:(2,3)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;;;s12;s12;s13;s14;s15s16;s7;s5d9;s6d10;s8s11;s9s18;s11s17;d11;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s21;s22;s23;/rC:5.201,1.999,0;4.3364,1.4964,0;6.0715,1.4965,0;5.2041,-.0061,0;;0,1.0051,0;4.3336,.4964,0;6.0775,.4914,0;1.7348,0,0;1.7348,1.0051,0;6.9437,-1.0086,0;9.1052,-4.796,0;9.4481,-3.8565,0;8.1213,-4.9745,0;8.8004,-3.0878,0;7.4736,-4.2058,0;7.8098,-3.2585,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;6.9436,-.0086,0;2.6001,-.5012,0;7.8097,-1.5085,0;6.0777,-1.5086,0;2.6023,1.5026,0;5.2002,2.499,0;3.9034,1.7464,0;6.5038,1.7478,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;9.1067,-5.296,0;9.5977,-4.8823,0;9.8811,-4.1065,0;9.7691,-3.4732,0;7.689,-5.2258,0;8.2941,-5.4436,0;9.2334,-2.8378,0;8.6303,-2.6176,0;7.0391,-3.9583,0;7.1537,-4.5901,0;7.3171,-3.1737,0;3.7162,-.4358,0;3.2174,.431,0;7.3766,.2414,0;2.5994,-1.0012,0;8.2427,-1.2585,0;

Duplicates CHEMBL5185954

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185954.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185954.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185954.sdf

Formula	C₁₈H₂₂ClN₅O
MW	359.86
InChIKey	QDCLCPQIXPQROL-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
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	3.91
logP	4.7332
PSA	78.94
MR	100.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.99719
PM7_Total_Energy_ev	-4001.39987
PM7_Electronic_Energy_ev	-30323.01931
PM7_Dipole_Debye	6.22635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	388.25
PM7_COSMO_Volue_cubic_ang	423.32
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.8554174990863688
OPENEYE_Name	1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-cyclohexyl-urea
SMILES	c1cc(cc(c1)NC(=O)NC2CCCCC2)CNc3c(nccn3)Cl
Canonical_SMILES	O=C(Nc1cccc(c1)CNc1nccnc1Cl)NC1CCCCC1
InChI	1/C18H22ClN5O/c19-16-17(21-10-9-20-16)22-12-13-5-4-8-15(11-13)24-18(25)23-14-6-2-1-3-7-14/h4-5,8-11,14H,1-3,6-7,12H2,(H,21,22)(H2,23,24,25)/f/h22-24H
InChI_3D	1S/C18H22ClN5O/c19-16-17(21-10-9-20-16)22-12-13-5-4-8-15(11-13)24-18(25)23-14-6-2-1-3-7-14/h4-5,8-11,14H,1-3,6-7,12H2,(H,21,22)(H2,23,24,25)
AuxInfo	1/1/N:12,13,14,1,2,15,16,3,6,5,4,18,7,17,8,10,9,11,25,20,19,22,23,21,24/E:(2,3)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;;;s12;s12;s13;s14;s15s16;s7;s5d9;s6d10;s8s11;s9s18;s11s17;d11;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s21;s22;s23;/rC:5.201,1.999,0;4.3364,1.4964,0;6.0715,1.4965,0;5.2041,-.0061,0;;0,1.0051,0;4.3336,.4964,0;6.0775,.4914,0;1.7348,0,0;1.7348,1.0051,0;6.9437,-1.0086,0;9.1052,-4.796,0;9.4481,-3.8565,0;8.1213,-4.9745,0;8.8004,-3.0878,0;7.4736,-4.2058,0;7.8098,-3.2585,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;6.9436,-.0086,0;2.6001,-.5012,0;7.8097,-1.5085,0;6.0777,-1.5086,0;2.6023,1.5026,0;5.2002,2.499,0;3.9034,1.7464,0;6.5038,1.7478,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;9.1067,-5.296,0;9.5977,-4.8823,0;9.8811,-4.1065,0;9.7691,-3.4732,0;7.689,-5.2258,0;8.2941,-5.4436,0;9.2334,-2.8378,0;8.6303,-2.6176,0;7.0391,-3.9583,0;7.1537,-4.5901,0;7.3171,-3.1737,0;3.7162,-.4358,0;3.2174,.431,0;7.3766,.2414,0;2.5994,-1.0012,0;8.2427,-1.2585,0;
Duplicates	CHEMBL5185954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185954.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185954.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185954.sdf