CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190313 (2532514)

Formula C₁₈H₁₄BrCl₂N₅O

MW 467.15

InChIKey WEISFZDUUBHEPG-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

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 4.91

logP 6.021

PSA 78.94

MR 112.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.36041

PM7_Total_Energy_ev -4381.75205

PM7_Electronic_Energy_ev -31915.34921

PM7_Dipole_Debye 4.54023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 415.23

PM7_COSMO_Volue_cubic_ang 451.54

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 3.034297278287462

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

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2Br)Cl)CNc3c(nccn3)Cl

Canonical_SMILES O=C(Nc1ccc(cc1Br)Cl)Nc1cccc(c1)CNc1nccnc1Cl

InChI 1/C18H14BrCl2N5O/c19-14-9-12(20)4-5-15(14)26-18(27)25-13-3-1-2-11(8-13)10-24-17-16(21)22-6-7-23-17/h1-9H,10H2,(H,23,24)(H2,25,26,27)/f/h24-26H

InChI_3D 1S/C18H14BrCl2N5O/c19-14-9-12(20)4-5-15(14)26-18(27)25-13-3-1-2-11(8-13)10-24-17-16(21)22-6-7-23-17/h1-9H,10H2,(H,23,24)(H2,25,26,27)

AuxInfo 1/1/N:1,2,3,5,4,9,8,6,7,18,10,13,11,14,12,16,15,17,27,25,26,20,19,23,21,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOClClBrHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d8;s2d6;d3s6;s4;s5d7;s7d12;;s15;;s10;s8d15;s9d16;s11s17;s12s17;s15s18;d17;s13;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s21;s22;s23;/rC:5.201,1.999,0;4.3364,1.4964,0;6.0715,1.4965,0;6.9378,-3.0086,0;6.9378,-4.0087,0;5.2041,-.0061,0;8.6729,-4.0136,0;;0,1.0051,0;4.3336,.4964,0;6.0775,.4914,0;7.8098,-2.5085,0;7.801,-4.5137,0;8.6818,-3.0085,0;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;7.7966,-5.5137,0;2.6023,1.5026,0;9.5492,-2.511,0;5.2002,2.499,0;3.9034,1.7464,0;6.5038,1.7478,0;6.5052,-2.758,0;6.5041,-4.2574,0;5.2027,-.5061,0;9.1045,-4.2661,0;-.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 CHEMBL5190313

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190313.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190313.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190313.sdf

Formula	C₁₈H₁₄BrCl₂N₅O
MW	467.15
InChIKey	WEISFZDUUBHEPG-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
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	4.91
logP	6.021
PSA	78.94
MR	112.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.36041
PM7_Total_Energy_ev	-4381.75205
PM7_Electronic_Energy_ev	-31915.34921
PM7_Dipole_Debye	4.54023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	415.23
PM7_COSMO_Volue_cubic_ang	451.54
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	3.034297278287462
OPENEYE_Name	1-(2-bromo-4-chloro-phenyl)-3-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2Br)Cl)CNc3c(nccn3)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1Br)Cl)Nc1cccc(c1)CNc1nccnc1Cl
InChI	1/C18H14BrCl2N5O/c19-14-9-12(20)4-5-15(14)26-18(27)25-13-3-1-2-11(8-13)10-24-17-16(21)22-6-7-23-17/h1-9H,10H2,(H,23,24)(H2,25,26,27)/f/h24-26H
InChI_3D	1S/C18H14BrCl2N5O/c19-14-9-12(20)4-5-15(14)26-18(27)25-13-3-1-2-11(8-13)10-24-17-16(21)22-6-7-23-17/h1-9H,10H2,(H,23,24)(H2,25,26,27)
AuxInfo	1/1/N:1,2,3,5,4,9,8,6,7,18,10,13,11,14,12,16,15,17,27,25,26,20,19,23,21,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOClClBrHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d8;s2d6;d3s6;s4;s5d7;s7d12;;s15;;s10;s8d15;s9d16;s11s17;s12s17;s15s18;d17;s13;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s21;s22;s23;/rC:5.201,1.999,0;4.3364,1.4964,0;6.0715,1.4965,0;6.9378,-3.0086,0;6.9378,-4.0087,0;5.2041,-.0061,0;8.6729,-4.0136,0;;0,1.0051,0;4.3336,.4964,0;6.0775,.4914,0;7.8098,-2.5085,0;7.801,-4.5137,0;8.6818,-3.0085,0;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;7.7966,-5.5137,0;2.6023,1.5026,0;9.5492,-2.511,0;5.2002,2.499,0;3.9034,1.7464,0;6.5038,1.7478,0;6.5052,-2.758,0;6.5041,-4.2574,0;5.2027,-.5061,0;9.1045,-4.2661,0;-.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	CHEMBL5190313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190313.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190313.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190313.sdf