CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189999 (2532161)

Formula C₂₈H₁₆BrF₂NO₄

MW 548.34

InChIKey VBGGPJHWFBNJOC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.45

logP 7.1986

PSA 79.54

MR 137.209

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.4225

PM7_Total_Energy_ev -6174.43644

PM7_Electronic_Energy_ev -48180.78239

PM7_Dipole_Debye 1.37957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 483

PM7_COSMO_Volue_cubic_ang 543.2

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.507085590571689

OPENEYE_Name 4-bromo-2-fluoro-~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]benzamide

SMILES c1cc(cc(c1)NC(=O)c2ccc(cc2F)Br)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1ccc(cc1F)Br

InChI 1/C28H16BrF2NO4/c29-18-7-11-21(23(31)14-18)28(35)32-20-3-1-2-17(12-20)27-26(34)25(33)22-10-6-16(13-24(22)36-27)15-4-8-19(30)9-5-15/h1-14,34H,(H,32,35)/f/h32H

InChI_3D 1S/C28H16BrF2NO4/c29-18-7-11-21(23(31)14-18)28(35)32-20-3-1-2-17(12-20)27-26(34)25(33)22-10-6-16(13-24(22)36-27)15-4-8-19(30)9-5-15/h1-14,34H,(H,32,35)

AuxInfo 1/1/N:1,5,8,3,4,2,11,9,10,6,7,13,12,14,15,16,17,24,22,20,19,18,23,21,26,27,25,28,36,34,35,29,30,33,31,32/E:(4,5)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFBrHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;s1;d3;s4;d7;;;;s3d4;s2d12s15;s5d13;s6;s7;d8s13;s12d18;s9d10;s14d19;s11d14;s17;s18;d25s26;s19;s20s28;d26;d28;s21s25;s27;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s33;/rC:5.2134,3.0032,0;;-1.7306,.998,0;-.8676,2.5031,0;4.3484,2.5014,0;.868,-.4978,0;9.5512,1.4941,0;6.0835,2.4998,0;-2.6026,1.498,0;-1.7396,3.0031,0;10.4213,.9908,0;.868,1.5138,0;5.2147,.998,0;9.5525,-.511,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;8.6862,.9924,0;6.0885,1.4947,0;1.7374,1.0057,0;-2.6116,2.5031,0;8.6824,-.0077,0;10.4263,-.0144,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;6.9541,.9939,0;2.5999,-1.5032,0;7.8215,2.4931,0;2.6052,1.5109,0;4.3408,-.5059,0;-3.4791,3.0005,0;7.8152,-.5056,0;11.2919,-.5151,0;5.2131,3.5032,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;3.9156,2.7518,0;.8677,-.9978,0;9.5509,1.9941,0;6.516,2.7507,0;-3.0342,1.2454,0;-1.7397,3.5031,0;10.8538,1.2417,0;.8678,2.0138,0;5.2128,.498,0;9.5506,-1.011,0;6.9537,.4939,0;4.3394,-1.0059,0;

Duplicates CHEMBL5189999

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189999.sdf

Formula	C₂₈H₁₆BrF₂NO₄
MW	548.34
InChIKey	VBGGPJHWFBNJOC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.45
logP	7.1986
PSA	79.54
MR	137.209
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.4225
PM7_Total_Energy_ev	-6174.43644
PM7_Electronic_Energy_ev	-48180.78239
PM7_Dipole_Debye	1.37957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	483
PM7_COSMO_Volue_cubic_ang	543.2
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.507085590571689
OPENEYE_Name	4-bromo-2-fluoro-~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(cc2F)Br)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1ccc(cc1F)Br
InChI	1/C28H16BrF2NO4/c29-18-7-11-21(23(31)14-18)28(35)32-20-3-1-2-17(12-20)27-26(34)25(33)22-10-6-16(13-24(22)36-27)15-4-8-19(30)9-5-15/h1-14,34H,(H,32,35)/f/h32H
InChI_3D	1S/C28H16BrF2NO4/c29-18-7-11-21(23(31)14-18)28(35)32-20-3-1-2-17(12-20)27-26(34)25(33)22-10-6-16(13-24(22)36-27)15-4-8-19(30)9-5-15/h1-14,34H,(H,32,35)
AuxInfo	1/1/N:1,5,8,3,4,2,11,9,10,6,7,13,12,14,15,16,17,24,22,20,19,18,23,21,26,27,25,28,36,34,35,29,30,33,31,32/E:(4,5)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFBrHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;s1;d3;s4;d7;;;;s3d4;s2d12s15;s5d13;s6;s7;d8s13;s12d18;s9d10;s14d19;s11d14;s17;s18;d25s26;s19;s20s28;d26;d28;s21s25;s27;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s33;/rC:5.2134,3.0032,0;;-1.7306,.998,0;-.8676,2.5031,0;4.3484,2.5014,0;.868,-.4978,0;9.5512,1.4941,0;6.0835,2.4998,0;-2.6026,1.498,0;-1.7396,3.0031,0;10.4213,.9908,0;.868,1.5138,0;5.2147,.998,0;9.5525,-.511,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;8.6862,.9924,0;6.0885,1.4947,0;1.7374,1.0057,0;-2.6116,2.5031,0;8.6824,-.0077,0;10.4263,-.0144,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;6.9541,.9939,0;2.5999,-1.5032,0;7.8215,2.4931,0;2.6052,1.5109,0;4.3408,-.5059,0;-3.4791,3.0005,0;7.8152,-.5056,0;11.2919,-.5151,0;5.2131,3.5032,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;3.9156,2.7518,0;.8677,-.9978,0;9.5509,1.9941,0;6.516,2.7507,0;-3.0342,1.2454,0;-1.7397,3.5031,0;10.8538,1.2417,0;.8678,2.0138,0;5.2128,.498,0;9.5506,-1.011,0;6.9537,.4939,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5189999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189999.sdf