CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100258 (281)

Formula C₂₆H₁₆F₂O₄

MW 430.41

InChIKey VXWTYXLRZQASCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 6.791

PSA 59.67

MR 117.648

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.55459

PM7_Total_Energy_ev -5520.07318

PM7_Electronic_Energy_ev -42922.14754

PM7_Dipole_Debye 5.13914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 410

PM7_COSMO_Volue_cubic_ang 476.36

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 3.287632610425786

OPENEYE_Name [4-(difluoromethoxy)phenyl]-[6-hydroxy-3-(1-naphthyl)benzofuran-2-yl]methanone

SMILES c1ccc2c(c1)cccc2c3c4ccc(cc4oc3C(=O)c5ccc(cc5)OC(F)F)O

Canonical_SMILES FC(Oc1ccc(cc1)C(=O)c1oc2c(c1c1cccc3c1cccc3)ccc(c2)O)F

InChI 1/C26H16F2O4/c27-26(28)31-18-11-8-16(9-12-18)24(30)25-23(21-13-10-17(29)14-22(21)32-25)20-7-3-5-15-4-1-2-6-19(15)20/h1-14,26,29H

InChI_3D 1S/C26H16F2O4/c27-26(28)31-18-11-8-16(9-12-18)24(30)25-23(21-13-10-17(29)14-22(21)32-25)20-7-3-5-15-4-1-2-6-19(15)20/h1-14,26,29H

AuxInfo 1/0/N:1,2,3,4,6,5,8,9,10,11,12,13,7,14,15,20,23,22,16,18,17,21,19,25,24,26,31,32,29,27,30,28/E:(8,9)(11,12)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;;d7;d9;s10;;d4s6;d5s15;s7;d8s16;s17s18;s9d10;s14d17;s12d13;s11d14;d19;s20s24;;d25;s21s24;s23;s22s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s29;/rC:1.2219,-4.2136,0;.9137,-3.2563,0;4.5288,-3.1467,0;2.2006,-4.4215,0;1.5842,-2.507,0;3.8533,-3.8906,0;.868,-.4978,0;4.2194,-2.1898,0;5.7858,1.3656,0;4.2832,2.233,0;;6.2883,2.2361,0;4.7857,3.1035,0;.868,1.5138,0;2.8754,-3.6813,0;2.566,-2.7244,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;4.7857,1.3684,0;1.736,1.0058,0;5.7908,3.1095,0;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.2908,3.9756,0;4.7859,-.3636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2908,3.9756,0;7.2907,4.9756,0;8.2908,3.9757,0;.8868,-4.5847,0;.4246,-3.1524,0;5.0176,-3.2521,0;2.3536,-4.8975,0;1.431,-2.031,0;4.0065,-4.3666,0;.8677,-.9978,0;4.5549,-1.8191,0;6.0352,.9322,0;3.7832,2.2322,0;-.4327,-.2506,0;6.7883,2.2347,0;4.5344,3.5358,0;.868,2.0138,0;7.2908,3.4756,0;-1.2998,1.252,0;

Duplicates CHEMBL100258

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.sdf

Formula	C₂₆H₁₆F₂O₄
MW	430.41
InChIKey	VXWTYXLRZQASCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	6.791
PSA	59.67
MR	117.648
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.55459
PM7_Total_Energy_ev	-5520.07318
PM7_Electronic_Energy_ev	-42922.14754
PM7_Dipole_Debye	5.13914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	410
PM7_COSMO_Volue_cubic_ang	476.36
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	3.287632610425786
OPENEYE_Name	[4-(difluoromethoxy)phenyl]-[6-hydroxy-3-(1-naphthyl)benzofuran-2-yl]methanone
SMILES	c1ccc2c(c1)cccc2c3c4ccc(cc4oc3C(=O)c5ccc(cc5)OC(F)F)O
Canonical_SMILES	FC(Oc1ccc(cc1)C(=O)c1oc2c(c1c1cccc3c1cccc3)ccc(c2)O)F
InChI	1/C26H16F2O4/c27-26(28)31-18-11-8-16(9-12-18)24(30)25-23(21-13-10-17(29)14-22(21)32-25)20-7-3-5-15-4-1-2-6-19(15)20/h1-14,26,29H
InChI_3D	1S/C26H16F2O4/c27-26(28)31-18-11-8-16(9-12-18)24(30)25-23(21-13-10-17(29)14-22(21)32-25)20-7-3-5-15-4-1-2-6-19(15)20/h1-14,26,29H
AuxInfo	1/0/N:1,2,3,4,6,5,8,9,10,11,12,13,7,14,15,20,23,22,16,18,17,21,19,25,24,26,31,32,29,27,30,28/E:(8,9)(11,12)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;;d7;d9;s10;;d4s6;d5s15;s7;d8s16;s17s18;s9d10;s14d17;s12d13;s11d14;d19;s20s24;;d25;s21s24;s23;s22s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s29;/rC:1.2219,-4.2136,0;.9137,-3.2563,0;4.5288,-3.1467,0;2.2006,-4.4215,0;1.5842,-2.507,0;3.8533,-3.8906,0;.868,-.4978,0;4.2194,-2.1898,0;5.7858,1.3656,0;4.2832,2.233,0;;6.2883,2.2361,0;4.7857,3.1035,0;.868,1.5138,0;2.8754,-3.6813,0;2.566,-2.7244,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;4.7857,1.3684,0;1.736,1.0058,0;5.7908,3.1095,0;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;7.2908,3.9756,0;4.7859,-.3636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2908,3.9756,0;7.2907,4.9756,0;8.2908,3.9757,0;.8868,-4.5847,0;.4246,-3.1524,0;5.0176,-3.2521,0;2.3536,-4.8975,0;1.431,-2.031,0;4.0065,-4.3666,0;.8677,-.9978,0;4.5549,-1.8191,0;6.0352,.9322,0;3.7832,2.2322,0;-.4327,-.2506,0;6.7883,2.2347,0;4.5344,3.5358,0;.868,2.0138,0;7.2908,3.4756,0;-1.2998,1.252,0;
Duplicates	CHEMBL100258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100258.sdf