CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39368 (12727)

Formula C₂₄H₂₃BrF₂O₃

MW 477.35

InChIKey WIFXJBMOTMKRMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.12

logP 7.2973

PSA 27.69

MR 117.109

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.50207

PM7_Total_Energy_ev -5296.98614

PM7_Electronic_Energy_ev -44557.0293

PM7_Dipole_Debye 3.33308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 395.3

PM7_COSMO_Volue_cubic_ang 529.66

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.1447314720812183

OPENEYE_Name 1-[bromo(difluoro)methoxy]-4-[1,1-dimethyl-2-[(3-phenoxyphenyl)methoxy]ethyl]benzene

SMILES c1ccc(cc1)Oc2cccc(c2)COCC(c3ccc(cc3)OC(F)(F)Br)(C)C

Canonical_SMILES FC(Oc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C)(Br)F

InChI 1/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

InChI_3D 1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,8,9,10,6,7,11,12,13,21,22,15,14,16,17,18,23,24,30,28,29,27,25,26/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCOOOFFBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;;s6d7;s5d13;d8s9;s11d12;d10s13;;;s15;;s14s19s20s22;;s16s18;s17s24;s21s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-8.4577,1.1516,0;-7.5923,-.3522,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-9.3289,.6502,0;-8.4636,-.8536,0;-1.7395,3.013,0;-7.5938,.6478,0;-2.61,3.5156,0;0,2.0104,0;-9.3363,-.3549,0;-.866,3.5104,0;-5.5782,.6539,0;-6.5757,2.3874,0;-3.4767,3.0168,0;-5.2102,2.0193,0;-6.077,1.5206,0;-11.7184,-.7264,0;0,3.0104,0;-10.8531,-1.2277,0;-4.3435,2.5181,0;-11.2172,.1389,0;-12.2197,-1.5917,0;-12.5837,-.2252,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-8.4562,1.6516,0;-7.1593,-.6022,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-9.7608,.9022,0;-8.4629,-1.3536,0;-1.7409,2.513,0;-5.1449,.9032,0;-6.0116,.4045,0;-5.3289,.2205,0;-6.1424,2.6367,0;-7.0091,2.138,0;-6.8251,2.8207,0;-3.2274,2.5835,0;-3.7261,3.4502,0;-4.9609,1.586,0;-5.4596,2.4527,0;

Duplicates ChEBI39368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39368.sdf

Formula	C₂₄H₂₃BrF₂O₃
MW	477.35
InChIKey	WIFXJBMOTMKRMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.12
logP	7.2973
PSA	27.69
MR	117.109
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.50207
PM7_Total_Energy_ev	-5296.98614
PM7_Electronic_Energy_ev	-44557.0293
PM7_Dipole_Debye	3.33308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	395.3
PM7_COSMO_Volue_cubic_ang	529.66
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.1447314720812183
OPENEYE_Name	1-[bromo(difluoro)methoxy]-4-[1,1-dimethyl-2-[(3-phenoxyphenyl)methoxy]ethyl]benzene
SMILES	c1ccc(cc1)Oc2cccc(c2)COCC(c3ccc(cc3)OC(F)(F)Br)(C)C
Canonical_SMILES	FC(Oc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C)(Br)F
InChI	1/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3
InChI_3D	1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,8,9,10,6,7,11,12,13,21,22,15,14,16,17,18,23,24,30,28,29,27,25,26/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCOOOFFBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;;s6d7;s5d13;d8s9;s11d12;d10s13;;;s15;;s14s19s20s22;;s16s18;s17s24;s21s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-8.4577,1.1516,0;-7.5923,-.3522,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-9.3289,.6502,0;-8.4636,-.8536,0;-1.7395,3.013,0;-7.5938,.6478,0;-2.61,3.5156,0;0,2.0104,0;-9.3363,-.3549,0;-.866,3.5104,0;-5.5782,.6539,0;-6.5757,2.3874,0;-3.4767,3.0168,0;-5.2102,2.0193,0;-6.077,1.5206,0;-11.7184,-.7264,0;0,3.0104,0;-10.8531,-1.2277,0;-4.3435,2.5181,0;-11.2172,.1389,0;-12.2197,-1.5917,0;-12.5837,-.2252,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-8.4562,1.6516,0;-7.1593,-.6022,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-9.7608,.9022,0;-8.4629,-1.3536,0;-1.7409,2.513,0;-5.1449,.9032,0;-6.0116,.4045,0;-5.3289,.2205,0;-6.1424,2.6367,0;-7.0091,2.138,0;-6.8251,2.8207,0;-3.2274,2.5835,0;-3.7261,3.4502,0;-4.9609,1.586,0;-5.4596,2.4527,0;
Duplicates	ChEBI39368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39368.sdf