CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194514 (2537131)

Formula C₂₁H₁₆BrF₃O₃

MW 453.26

InChIKey QPMBZHNKLWSHPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 6.3449

PSA 39.44

MR 104.425

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.23241

PM7_Total_Energy_ev -5301.12724

PM7_Electronic_Energy_ev -37533.66281

PM7_Dipole_Debye 6.14394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 386.31

PM7_COSMO_Volue_cubic_ang 443.46

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -5.355

PM7_Electronigativity_ev 5.355

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.639089467005076

OPENEYE_Name 6-bromo-8,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-9,10-dihydropyrano[2,3-f]chromen-2-one

SMILES c1cc(ccc1c2cc3cc(c4c(c3oc2=O)CCC(O4)(C)C)Br)C(F)(F)F

Canonical_SMILES O=c1oc2c(cc1c1ccc(cc1)C(F)(F)F)cc(c1c2CCC(O1)(C)C)Br

InChI 1/C21H16BrF3O3/c1-20(2)8-7-14-17-12(10-16(22)18(14)28-20)9-15(19(26)27-17)11-3-5-13(6-4-11)21(23,24)25/h3-6,9-10H,7-8H2,1-2H3

InChI_3D 1S/C21H16BrF3O3/c1-20(2)8-7-14-17-12(10-16(22)18(14)28-20)9-15(19(26)27-17)11-3-5-13(6-4-11)21(23,24)25/h3-6,9-10H,7-8H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,16,17,13,5,6,7,9,8,14,12,10,11,15,18,21,28,25,26,27,22,23,24/E:(1,2)(3,4)(5,6)(23,24,25)/rA:44nCCCCCCCCCCCCCCCCCCCCCOOOFFFBrHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;;s3d4;s7d8;s8;s5d11;s7;s6d13;s14;s8;s16;s17;s18;s18;s9;d15;s10s15;s11s18;s21;s21;s21;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;/rC:-1.5035,-.8571,0;-1.4914,.8779,0;-2.5087,-.8501,0;-2.4966,.8849,0;2.0203,1.7335,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;-3.0103,.0209,0;2.0078,-.0133,0;3.5288,.8513,0;3.0288,1.7326,0;.5098,.866,0;;.4981,-.8737,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-4.0103,.0279,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0173,-.9721,0;-4.0033,1.0279,0;-5.0103,.0348,0;3.5324,2.5965,0;-1.2559,-1.2914,0;-1.2378,1.3088,0;-2.7604,-1.2821,0;-2.7423,1.3204,0;1.7717,2.1673,0;.2628,1.3007,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;

Duplicates CHEMBL5194514

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194514.sdf

Formula	C₂₁H₁₆BrF₃O₃
MW	453.26
InChIKey	QPMBZHNKLWSHPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	6.3449
PSA	39.44
MR	104.425
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.23241
PM7_Total_Energy_ev	-5301.12724
PM7_Electronic_Energy_ev	-37533.66281
PM7_Dipole_Debye	6.14394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	386.31
PM7_COSMO_Volue_cubic_ang	443.46
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-5.355
PM7_Electronigativity_ev	5.355
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.639089467005076
OPENEYE_Name	6-bromo-8,8-dimethyl-3-[4-(trifluoromethyl)phenyl]-9,10-dihydropyrano[2,3-f]chromen-2-one
SMILES	c1cc(ccc1c2cc3cc(c4c(c3oc2=O)CCC(O4)(C)C)Br)C(F)(F)F
Canonical_SMILES	O=c1oc2c(cc1c1ccc(cc1)C(F)(F)F)cc(c1c2CCC(O1)(C)C)Br
InChI	1/C21H16BrF3O3/c1-20(2)8-7-14-17-12(10-16(22)18(14)28-20)9-15(19(26)27-17)11-3-5-13(6-4-11)21(23,24)25/h3-6,9-10H,7-8H2,1-2H3
InChI_3D	1S/C21H16BrF3O3/c1-20(2)8-7-14-17-12(10-16(22)18(14)28-20)9-15(19(26)27-17)11-3-5-13(6-4-11)21(23,24)25/h3-6,9-10H,7-8H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,16,17,13,5,6,7,9,8,14,12,10,11,15,18,21,28,25,26,27,22,23,24/E:(1,2)(3,4)(5,6)(23,24,25)/rA:44nCCCCCCCCCCCCCCCCCCCCCOOOFFFBrHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;;s3d4;s7d8;s8;s5d11;s7;s6d13;s14;s8;s16;s17;s18;s18;s9;d15;s10s15;s11s18;s21;s21;s21;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;/rC:-1.5035,-.8571,0;-1.4914,.8779,0;-2.5087,-.8501,0;-2.4966,.8849,0;2.0203,1.7335,0;-1,.007,0;1.5098,.8605,0;3.0202,-.024,0;-3.0103,.0209,0;2.0078,-.0133,0;3.5288,.8513,0;3.0288,1.7326,0;.5098,.866,0;;.4981,-.8737,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;-4.0103,.0279,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;-4.0173,-.9721,0;-4.0033,1.0279,0;-5.0103,.0348,0;3.5324,2.5965,0;-1.2559,-1.2914,0;-1.2378,1.3088,0;-2.7604,-1.2821,0;-2.7423,1.3204,0;1.7717,2.1673,0;.2628,1.3007,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;
Duplicates	CHEMBL5194514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194514.sdf