CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12823 (10594)

Formula C₂₁H₁₄F₆O₅

MW 460.34

InChIKey QFLNTQDOVCLQKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.1295

PSA 76.74

MR 100.081

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.40528

PM7_Total_Energy_ev -7039.6025

PM7_Electronic_Energy_ev -50247.57106

PM7_Dipole_Debye 5.82449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 392.07

PM7_COSMO_Volue_cubic_ang 465.57

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -5.5425

PM7_Electronigativity_ev 5.5425

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 3.5857717112174625

OPENEYE_Name [2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl] 4-[(4-hydroxy-2-oxo-chromen-3-yl)methyl]benzoate

SMILES c1ccc2c(c1)c(c(c(=O)o2)Cc3ccc(cc3)C(=O)OC(C)(C(F)(F)F)C(F)(F)F)O

Canonical_SMILES O=C(c1ccc(cc1)Cc1c(=O)oc2c(c1O)cccc2)OC(C(F)(F)F)(C(F)(F)F)C

InChI 1/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3

InChI_3D 1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3

AuxInfo 1/0/N:17,1,2,3,8,6,7,4,5,18,11,10,9,14,12,13,16,15,19,20,21,27,28,29,30,31,32,25,23,22,24,26/E:(6,7)(8,9)(20,21)(22,23,24,25,26,27)/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOFFFFFFHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;d13;s14;s10;;s11s14;s17;s19;s19;d15;d16;s12s15;s13;s16s19;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s25;/rC:;0,1.0057,0;.868,-.4978,0;6.0779,-2.5183,0;6.9494,-1.0181,0;5.2087,-2.0134,0;6.0802,-.5131,0;.868,1.5138,0;1.736,-.0012,0;6.9438,-2.0181,0;5.2055,-1.0082,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.8085,-2.5204,0;9.0382,-3.3897,0;4.3408,-.5059,0;9.5406,-2.525,0;10.4052,-3.0273,0;10.0429,-1.6604,0;4.3446,1.5014,0;7.8058,-3.5204,0;2.6052,1.5109,0;2.5998,-1.5032,0;8.6759,-2.0227,0;10.9076,-2.1627,0;9.9029,-3.892,0;11.2699,-3.5297,0;9.1782,-1.158,0;10.9076,-2.1627,0;10.5452,-.7957,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;6.0773,-3.0183,0;7.3835,-.7699,0;4.7758,-2.2635,0;6.083,-.0132,0;.8678,2.0138,0;9.4706,-3.6409,0;8.7871,-3.8221,0;8.6059,-3.1386,0;4.5919,-.0736,0;4.0896,-.9383,0;3.0322,-1.7544,0;

Duplicates DB12823

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12823.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12823.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12823.sdf

Formula	C₂₁H₁₄F₆O₅
MW	460.34
InChIKey	QFLNTQDOVCLQKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.1295
PSA	76.74
MR	100.081
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.40528
PM7_Total_Energy_ev	-7039.6025
PM7_Electronic_Energy_ev	-50247.57106
PM7_Dipole_Debye	5.82449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	392.07
PM7_COSMO_Volue_cubic_ang	465.57
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-5.5425
PM7_Electronigativity_ev	5.5425
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	3.5857717112174625
OPENEYE_Name	[2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl] 4-[(4-hydroxy-2-oxo-chromen-3-yl)methyl]benzoate
SMILES	c1ccc2c(c1)c(c(c(=O)o2)Cc3ccc(cc3)C(=O)OC(C)(C(F)(F)F)C(F)(F)F)O
Canonical_SMILES	O=C(c1ccc(cc1)Cc1c(=O)oc2c(c1O)cccc2)OC(C(F)(F)F)(C(F)(F)F)C
InChI	1/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3
InChI_3D	1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3
AuxInfo	1/0/N:17,1,2,3,8,6,7,4,5,18,11,10,9,14,12,13,16,15,19,20,21,27,28,29,30,31,32,25,23,22,24,26/E:(6,7)(8,9)(20,21)(22,23,24,25,26,27)/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOFFFFFFHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;d13;s14;s10;;s11s14;s17;s19;s19;d15;d16;s12s15;s13;s16s19;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s25;/rC:;0,1.0057,0;.868,-.4978,0;6.0779,-2.5183,0;6.9494,-1.0181,0;5.2087,-2.0134,0;6.0802,-.5131,0;.868,1.5138,0;1.736,-.0012,0;6.9438,-2.0181,0;5.2055,-1.0082,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.8085,-2.5204,0;9.0382,-3.3897,0;4.3408,-.5059,0;9.5406,-2.525,0;10.4052,-3.0273,0;10.0429,-1.6604,0;4.3446,1.5014,0;7.8058,-3.5204,0;2.6052,1.5109,0;2.5998,-1.5032,0;8.6759,-2.0227,0;10.9076,-2.1627,0;9.9029,-3.892,0;11.2699,-3.5297,0;9.1782,-1.158,0;10.9076,-2.1627,0;10.5452,-.7957,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;6.0773,-3.0183,0;7.3835,-.7699,0;4.7758,-2.2635,0;6.083,-.0132,0;.8678,2.0138,0;9.4706,-3.6409,0;8.7871,-3.8221,0;8.6059,-3.1386,0;4.5919,-.0736,0;4.0896,-.9383,0;3.0322,-1.7544,0;
Duplicates	DB12823
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12823.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12823.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12823.sdf