CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07063 (6416)

Formula C₁₈H₁₁F₃N₂O₂S

MW 376.36

InChIKey KYHVTMFADJNSGS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.3437

PSA 83.36

MR 92.2838

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.31765

PM7_Total_Energy_ev -4894.96161

PM7_Electronic_Energy_ev -32751.30794

PM7_Dipole_Debye 6.07162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 345.36

PM7_COSMO_Volue_cubic_ang 400.39

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 3.3854756721714208

OPENEYE_Name 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid

SMILES c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F

Canonical_SMILES OC(=O)Cn1cc(c2c1cccc2)Cc1sc2c(n1)c(F)c(cc2F)F

InChI 1/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)/f/h24H

InChI_3D 1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)

AuxInfo 1/1/N:1,2,3,4,17,5,6,18,8,7,11,12,10,15,16,13,9,14,23,24,25,19,20,21,22,26/E:(24,25)/F:1,2,3,4,17,5,6,18,8,7,11,12,10,15,16,13,9,14,23,24,25,19,20,22,21,26/rA:37nCCCCCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d6s7;;d4s7;d5;s5;d9s11;s9d12;;;s8s15;s16;s9d15;s6s10s18;d16;s16;s11;s12;s13;s14s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.8479,-5.4953,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.2694,-3.5331,0;1.736,1.0058,0;4.8045,-5.1846,0;3.0966,-4.8267,0;5.0098,-4.2052,0;3.3116,-3.8442,0;3.3117,-2.2146,0;3.3118,3.219,0;3.0028,-1.2636,0;3.0028,2.268,0;4.2696,-2.526,0;2.6938,1.3169,0;4.29,3.4269,0;2.6427,3.9622,0;5.5485,-5.8527,0;2.1455,-5.1356,0;5.9611,-3.8968,0;2.7199,-3.0293,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7453,-5.9846,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;2.7972,4.4377,0;

Duplicates DB07063

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07063.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07063.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07063.sdf

Formula	C₁₈H₁₁F₃N₂O₂S
MW	376.36
InChIKey	KYHVTMFADJNSGS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.3437
PSA	83.36
MR	92.2838
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.31765
PM7_Total_Energy_ev	-4894.96161
PM7_Electronic_Energy_ev	-32751.30794
PM7_Dipole_Debye	6.07162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	345.36
PM7_COSMO_Volue_cubic_ang	400.39
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	3.3854756721714208
OPENEYE_Name	2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid
SMILES	c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
Canonical_SMILES	OC(=O)Cn1cc(c2c1cccc2)Cc1sc2c(n1)c(F)c(cc2F)F
InChI	1/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)/f/h24H
InChI_3D	1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
AuxInfo	1/1/N:1,2,3,4,17,5,6,18,8,7,11,12,10,15,16,13,9,14,23,24,25,19,20,21,22,26/E:(24,25)/F:1,2,3,4,17,5,6,18,8,7,11,12,10,15,16,13,9,14,23,24,25,19,20,22,21,26/rA:37nCCCCCCCCCCCCCCCCCCNNOOFFFSHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d6s7;;d4s7;d5;s5;d9s11;s9d12;;;s8s15;s16;s9d15;s6s10s18;d16;s16;s11;s12;s13;s14s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.8479,-5.4953,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;4.2694,-3.5331,0;1.736,1.0058,0;4.8045,-5.1846,0;3.0966,-4.8267,0;5.0098,-4.2052,0;3.3116,-3.8442,0;3.3117,-2.2146,0;3.3118,3.219,0;3.0028,-1.2636,0;3.0028,2.268,0;4.2696,-2.526,0;2.6938,1.3169,0;4.29,3.4269,0;2.6427,3.9622,0;5.5485,-5.8527,0;2.1455,-5.1356,0;5.9611,-3.8968,0;2.7199,-3.0293,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7453,-5.9846,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;2.7972,4.4377,0;
Duplicates	DB07063
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07063.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07063.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07063.sdf