CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12555 (10325)

Formula C₁₈H₁₅BrF₂N₄O₂

MW 437.25

InChIKey COSPVUFTLGQDQL-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.9264

PSA 68.18

MR 101.754

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.02751

PM7_Total_Energy_ev -4900.70926

PM7_Electronic_Energy_ev -34952.36169

PM7_Dipole_Debye 6.20277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 380.67

PM7_COSMO_Volue_cubic_ang 434.57

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.922705882352941

OPENEYE_Name 1-[3-(4-bromo-1-methyl-pyrazol-5-yl)-4-methoxy-phenyl]-3-(2,4-difluorophenyl)urea

SMILES c1cc(c(cc1NC(=O)Nc2ccc(cc2F)F)c3c(cnn3C)Br)OC

Canonical_SMILES COc1ccc(cc1c1c(Br)cnn1C)NC(=O)Nc1ccc(cc1F)F

InChI 1/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)/f/h23-24H

InChI_3D 1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)

AuxInfo 1/1/N:17,18,4,1,2,3,6,5,7,12,9,8,14,13,10,11,15,16,27,25,26,19,21,22,20,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOFFBrHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1d5;s2;s3d8;s4d6;s6d10;s7;s8d14;;;;d7;s15s17s19;s9s16;s10s16;d16;s11s18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;s22;/rC:2.7722,-2.4281,0;5.9318,-3.8339,0;1.7727,-2.5349,0;6.521,-4.6419,0;2.5878,-.7029,0;7.9259,-3.6237,0;-.3065,.9518,0;1.5883,-.8097,0;3.1747,-1.5126,0;6.3418,-2.9161,0;1.1757,-1.7263,0;7.5159,-4.5415,0;7.3409,-2.8063,0;;1.0015,0,0;4.7582,-2.2144,0;2.2648,1.2595,0;-.2238,-2.7468,0;.5008,1.5426,0;1.3133,.9518,0;4.169,-1.4064,0;5.7526,-2.1081,0;4.3531,-3.1286,0;.1813,-1.8325,0;8.1016,-5.3521,0;7.7487,-1.8933,0;-.5888,-.8082,0;3.0674,-2.8317,0;5.4345,-3.8863,0;1.5715,-2.9926,0;6.317,-5.0985,0;2.7911,-.2461,0;8.4234,-3.5735,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.2333,-2.9494,0;-.6809,-2.5442,0;-.4264,-3.2039,0;4.3716,-.9492,0;5.9551,-1.651,0;

Duplicates DB12555

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12555.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12555.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12555.sdf

Formula	C₁₈H₁₅BrF₂N₄O₂
MW	437.25
InChIKey	COSPVUFTLGQDQL-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.9264
PSA	68.18
MR	101.754
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.02751
PM7_Total_Energy_ev	-4900.70926
PM7_Electronic_Energy_ev	-34952.36169
PM7_Dipole_Debye	6.20277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	380.67
PM7_COSMO_Volue_cubic_ang	434.57
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.922705882352941
OPENEYE_Name	1-[3-(4-bromo-1-methyl-pyrazol-5-yl)-4-methoxy-phenyl]-3-(2,4-difluorophenyl)urea
SMILES	c1cc(c(cc1NC(=O)Nc2ccc(cc2F)F)c3c(cnn3C)Br)OC
Canonical_SMILES	COc1ccc(cc1c1c(Br)cnn1C)NC(=O)Nc1ccc(cc1F)F
InChI	1/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)/f/h23-24H
InChI_3D	1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
AuxInfo	1/1/N:17,18,4,1,2,3,6,5,7,12,9,8,14,13,10,11,15,16,27,25,26,19,21,22,20,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOFFBrHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1d5;s2;s3d8;s4d6;s6d10;s7;s8d14;;;;d7;s15s17s19;s9s16;s10s16;d16;s11s18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;s22;/rC:2.7722,-2.4281,0;5.9318,-3.8339,0;1.7727,-2.5349,0;6.521,-4.6419,0;2.5878,-.7029,0;7.9259,-3.6237,0;-.3065,.9518,0;1.5883,-.8097,0;3.1747,-1.5126,0;6.3418,-2.9161,0;1.1757,-1.7263,0;7.5159,-4.5415,0;7.3409,-2.8063,0;;1.0015,0,0;4.7582,-2.2144,0;2.2648,1.2595,0;-.2238,-2.7468,0;.5008,1.5426,0;1.3133,.9518,0;4.169,-1.4064,0;5.7526,-2.1081,0;4.3531,-3.1286,0;.1813,-1.8325,0;8.1016,-5.3521,0;7.7487,-1.8933,0;-.5888,-.8082,0;3.0674,-2.8317,0;5.4345,-3.8863,0;1.5715,-2.9926,0;6.317,-5.0985,0;2.7911,-.2461,0;8.4234,-3.5735,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.2333,-2.9494,0;-.6809,-2.5442,0;-.4264,-3.2039,0;4.3716,-.9492,0;5.9551,-1.651,0;
Duplicates	DB12555
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12555.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12555.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12555.sdf