CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07314 (6729)

Formula C₁₄H₁₂ClN₅O₃

MW 333.73

InChIKey URQYPXQXSVUVRG-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.80888

PSA 109.16

MR 83.4624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.46122

PM7_Total_Energy_ev -3963.10941

PM7_Electronic_Energy_ev -26339.68338

PM7_Dipole_Debye 9.32139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 341.15

PM7_COSMO_Volue_cubic_ang 364.5

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 3.6924762754071883

OPENEYE_Name 1-(5-chloro-2,4-dimethoxy-phenyl)-3-(5-cyanopyrazin-2-yl)urea

SMILES C(#N)c1cnc(cn1)NC(=O)Nc2cc(c(cc2OC)OC)Cl

Canonical_SMILES N#Cc1ncc(nc1)NC(=O)Nc1cc(Cl)c(cc1OC)OC

InChI 1/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)/f/h19-20H

InChI_3D 1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)

AuxInfo 1/1/N:14,13,2,3,1,4,5,6,10,7,9,8,11,12,23,15,16,17,18,19,20,22,21/F:m/rA:35nCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHH/rB:;;;;s1d4;d2;d3s7;s3;s2d9;s5;;;;t1;d5s6;s4d11;s7s12;s11s12;d12;s8s13;s9s14;s10;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s18;s19;/rC:-.8653,-.5012,0;2.6072,4.5065,0;4.3495,5.4989,0;0,1.0051,0;1.7348,0,0;;3.4755,4.0001,0;4.3423,4.4989,0;3.4812,6.0052,0;2.6056,5.5116,0;1.7348,1.0051,0;2.6052,2.5026,0;6.0743,4.4913,0;4.3581,7.4989,0;-1.7307,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;3.4726,3.0001,0;2.6023,1.5026,0;1.7406,3.0051,0;5.2061,3.9951,0;3.4885,7.0052,0;1.7418,6.0154,0;2.1738,4.2571,0;4.784,5.7463,0;-.4337,1.2538,0;2.1675,-.2506,0;5.8262,4.9254,0;6.3224,4.0572,0;6.5084,4.7395,0;4.605,7.0641,0;4.1113,7.9337,0;4.793,7.7457,0;3.9049,2.7488,0;3.0346,1.2513,0;

Duplicates DB07314

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07314.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07314.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07314.sdf

Formula	C₁₄H₁₂ClN₅O₃
MW	333.73
InChIKey	URQYPXQXSVUVRG-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.80888
PSA	109.16
MR	83.4624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.46122
PM7_Total_Energy_ev	-3963.10941
PM7_Electronic_Energy_ev	-26339.68338
PM7_Dipole_Debye	9.32139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	341.15
PM7_COSMO_Volue_cubic_ang	364.5
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	3.6924762754071883
OPENEYE_Name	1-(5-chloro-2,4-dimethoxy-phenyl)-3-(5-cyanopyrazin-2-yl)urea
SMILES	C(#N)c1cnc(cn1)NC(=O)Nc2cc(c(cc2OC)OC)Cl
Canonical_SMILES	N#Cc1ncc(nc1)NC(=O)Nc1cc(Cl)c(cc1OC)OC
InChI	1/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)/f/h19-20H
InChI_3D	1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
AuxInfo	1/1/N:14,13,2,3,1,4,5,6,10,7,9,8,11,12,23,15,16,17,18,19,20,22,21/F:m/rA:35nCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHH/rB:;;;;s1d4;d2;d3s7;s3;s2d9;s5;;;;t1;d5s6;s4d11;s7s12;s11s12;d12;s8s13;s9s14;s10;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s18;s19;/rC:-.8653,-.5012,0;2.6072,4.5065,0;4.3495,5.4989,0;0,1.0051,0;1.7348,0,0;;3.4755,4.0001,0;4.3423,4.4989,0;3.4812,6.0052,0;2.6056,5.5116,0;1.7348,1.0051,0;2.6052,2.5026,0;6.0743,4.4913,0;4.3581,7.4989,0;-1.7307,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;3.4726,3.0001,0;2.6023,1.5026,0;1.7406,3.0051,0;5.2061,3.9951,0;3.4885,7.0052,0;1.7418,6.0154,0;2.1738,4.2571,0;4.784,5.7463,0;-.4337,1.2538,0;2.1675,-.2506,0;5.8262,4.9254,0;6.3224,4.0572,0;6.5084,4.7395,0;4.605,7.0641,0;4.1113,7.9337,0;4.793,7.7457,0;3.9049,2.7488,0;3.0346,1.2513,0;
Duplicates	DB07314
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07314.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07314.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07314.sdf