CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17083 (13329)

Formula C₂₂H₁₅F₃N₂O₇S

MW 508.43

InChIKey BMAAMIIYNNPHAB-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.51

logP 3.4522

PSA 148.09

MR 118.839

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.85841

PM7_Total_Energy_ev -6916.29704

PM7_Electronic_Energy_ev -54928.47027

PM7_Dipole_Debye 2.02833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.848

PM7_COSMO_Area_square_ang 439.59

PM7_COSMO_Volue_cubic_ang 519.08

PM7_Electron_Affinity_ev 1.848

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -5.3875

PM7_Electronigativity_ev 5.3875

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 4.100177461505862

OPENEYE_Name 3-[5-[(2,3-difluoro-6-methoxy-phenyl)methoxy]-2-fluoro-4-methoxy-phenyl]-2,4-dioxo-1~{H}-thieno[3,4-d]pyrimidine-5-carboxylic acid

SMILES c1cc(c(c(c1OC)COc2cc(c(cc2OC)F)n3c(=O)c4c(csc4C(=O)O)[nH]c3=O)F)F

Canonical_SMILES COc1cc(F)c(cc1OCc1c(OC)ccc(c1F)F)n1c(=O)[nH]c2c(c1=O)c(sc2)C(=O)O

InChI 1/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)/f/h26,29H

InChI_3D 1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)

AuxInfo 1/1/N:20,21,2,1,4,3,22,5,7,13,14,9,8,10,12,11,6,15,16,17,19,18,32,33,34,23,24,25,27,28,26,29,30,31,35/E:(29,30)/F:20,21,2,1,4,3,22,5,7,13,14,9,8,10,12,11,6,15,16,17,19,18,32,33,34,23,24,25,28,27,26,29,30,31,35/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFFSHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;d5s6;s1d7;s3;s4d11;s2;d4s8;s7d13;d6;s6;;s16;;;s7;s9s18;s8s17s18;d17;d18;d19;s19;s10s20;s12s21;s11s22;s13;s14;s15;s5s16;s1;s2;s3;s4;s5;s20;s20;s20;s21;s21;s21;s22;s22;s23;s28;/rC:-4.3312,3.2485,0;-3.4673,3.7522,0;-1.7351,-1.0031,0;-1.7351,-3.0082,0;2.6938,.311,0;1.736,-1.0071,0;-3.4614,1.7471,0;-.8653,-1.507,0;1.736,0,0;-4.3327,2.2485,0;-2.6004,-1.5043,0;-2.6049,-2.5043,0;-2.596,3.2509,0;-.8609,-2.5122,0;-2.5887,2.2457,0;2.6938,-1.3184,0;.868,-1.5037,0;;3.0028,-2.2695,0;-5.1988,.7485,0;-3.4754,-4.0017,0;-3.4641,-.0029,0;.868,.5079,0;0,-1.0058,0;.8674,-2.5037,0;-.8675,.4975,0;2.3336,-3.0126,0;3.9809,-2.4774,0;-5.1987,1.7485,0;-3.4724,-3.0017,0;-3.4657,-1.0029,0;-1.7322,3.7546,0;.0043,-3.0135,0;-1.722,1.7469,0;3.2858,-.5036,0;-4.7645,3.4979,0;-3.4687,4.2522,0;-1.735,-.5031,0;-1.7374,-3.5082,0;2.8483,.7865,0;-4.6988,.7485,0;-5.6988,.7485,0;-5.1988,.2485,0;-2.9754,-4.0032,0;-3.9754,-4.0002,0;-3.4769,-4.5017,0;-3.9641,-.0021,0;-2.9642,-.0037,0;.868,1.0079,0;4.1354,-2.953,0;

Duplicates DB17083

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17083.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17083.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17083.sdf

Formula	C₂₂H₁₅F₃N₂O₇S
MW	508.43
InChIKey	BMAAMIIYNNPHAB-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.51
logP	3.4522
PSA	148.09
MR	118.839
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.85841
PM7_Total_Energy_ev	-6916.29704
PM7_Electronic_Energy_ev	-54928.47027
PM7_Dipole_Debye	2.02833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.848
PM7_COSMO_Area_square_ang	439.59
PM7_COSMO_Volue_cubic_ang	519.08
PM7_Electron_Affinity_ev	1.848
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-5.3875
PM7_Electronigativity_ev	5.3875
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	4.100177461505862
OPENEYE_Name	3-[5-[(2,3-difluoro-6-methoxy-phenyl)methoxy]-2-fluoro-4-methoxy-phenyl]-2,4-dioxo-1~{H}-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILES	c1cc(c(c(c1OC)COc2cc(c(cc2OC)F)n3c(=O)c4c(csc4C(=O)O)[nH]c3=O)F)F
Canonical_SMILES	COc1cc(F)c(cc1OCc1c(OC)ccc(c1F)F)n1c(=O)[nH]c2c(c1=O)c(sc2)C(=O)O
InChI	1/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)/f/h26,29H
InChI_3D	1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)
AuxInfo	1/1/N:20,21,2,1,4,3,22,5,7,13,14,9,8,10,12,11,6,15,16,17,19,18,32,33,34,23,24,25,27,28,26,29,30,31,35/E:(29,30)/F:20,21,2,1,4,3,22,5,7,13,14,9,8,10,12,11,6,15,16,17,19,18,32,33,34,23,24,25,28,27,26,29,30,31,35/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFFSHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;d5s6;s1d7;s3;s4d11;s2;d4s8;s7d13;d6;s6;;s16;;;s7;s9s18;s8s17s18;d17;d18;d19;s19;s10s20;s12s21;s11s22;s13;s14;s15;s5s16;s1;s2;s3;s4;s5;s20;s20;s20;s21;s21;s21;s22;s22;s23;s28;/rC:-4.3312,3.2485,0;-3.4673,3.7522,0;-1.7351,-1.0031,0;-1.7351,-3.0082,0;2.6938,.311,0;1.736,-1.0071,0;-3.4614,1.7471,0;-.8653,-1.507,0;1.736,0,0;-4.3327,2.2485,0;-2.6004,-1.5043,0;-2.6049,-2.5043,0;-2.596,3.2509,0;-.8609,-2.5122,0;-2.5887,2.2457,0;2.6938,-1.3184,0;.868,-1.5037,0;;3.0028,-2.2695,0;-5.1988,.7485,0;-3.4754,-4.0017,0;-3.4641,-.0029,0;.868,.5079,0;0,-1.0058,0;.8674,-2.5037,0;-.8675,.4975,0;2.3336,-3.0126,0;3.9809,-2.4774,0;-5.1987,1.7485,0;-3.4724,-3.0017,0;-3.4657,-1.0029,0;-1.7322,3.7546,0;.0043,-3.0135,0;-1.722,1.7469,0;3.2858,-.5036,0;-4.7645,3.4979,0;-3.4687,4.2522,0;-1.735,-.5031,0;-1.7374,-3.5082,0;2.8483,.7865,0;-4.6988,.7485,0;-5.6988,.7485,0;-5.1988,.2485,0;-2.9754,-4.0032,0;-3.9754,-4.0002,0;-3.4769,-4.5017,0;-3.9641,-.0021,0;-2.9642,-.0037,0;.868,1.0079,0;4.1354,-2.953,0;
Duplicates	DB17083
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17083.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17083.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17083.sdf