CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08449 (8055)

Formula C₁₇H₁₀F₃N₃O₂S

MW 377.34

InChIKey IEVFQDJUDLCOQY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.7387

PSA 96.25

MR 90.0788

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.86914

PM7_Total_Energy_ev -4944.66592

PM7_Electronic_Energy_ev -32912.46961

PM7_Dipole_Debye 4.43601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 342.43

PM7_COSMO_Volue_cubic_ang 391.72

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.574039284782041

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

SMILES c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F

Canonical_SMILES OC(=O)Cn1cc(c2c1nccc2)Cc1sc2c(n1)c(F)c(cc2F)F

InChI 1/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)/f/h24H

InChI_3D 1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)

AuxInfo 1/1/N:1,2,4,16,3,5,17,7,6,9,10,14,15,11,8,12,13,23,24,25,18,19,20,21,22,26/E:(24,25)/F:1,2,4,16,3,5,17,7,6,9,10,14,15,11,8,12,13,23,24,25,18,19,20,22,21,26/rA:36nCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHH/rB:d1;;s1;;s2;d5s6;;d3;s3;d8s9;s8d10;d6;;;s7s14;s15;d4s13;s8d14;s5s13s17;d15;s15;s9;s10;s11;s12s14;s1;s2;s3;s4;s5;s16;s16;s17;s17;s22;/rC:;.868,.5079,0;4.8064,5.1823,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;3.3121,3.8426,0;3.8499,5.4932,0;5.0212,4.1998,0;3.1081,4.8216,0;4.2698,3.5314,0;1.736,-1.0071,0;3.3119,2.2131,0;3.3117,-3.2205,0;3.0028,1.262,0;3.0028,-2.2695,0;.868,-1.5037,0;2.72,3.028,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;3.6406,6.4711,0;5.9722,3.8907,0;2.1573,5.1312,0;4.2696,2.5243,0;-.4337,.2487,0;.868,1.0079,0;5.177,5.518,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;4.4444,-3.904,0;

Duplicates DB08449

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08449.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08449.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08449.sdf

Formula	C₁₇H₁₀F₃N₃O₂S
MW	377.34
InChIKey	IEVFQDJUDLCOQY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.7387
PSA	96.25
MR	90.0788
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.86914
PM7_Total_Energy_ev	-4944.66592
PM7_Electronic_Energy_ev	-32912.46961
PM7_Dipole_Debye	4.43601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	342.43
PM7_COSMO_Volue_cubic_ang	391.72
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.574039284782041
OPENEYE_Name	2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILES	c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
Canonical_SMILES	OC(=O)Cn1cc(c2c1nccc2)Cc1sc2c(n1)c(F)c(cc2F)F
InChI	1/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)/f/h24H
InChI_3D	1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)
AuxInfo	1/1/N:1,2,4,16,3,5,17,7,6,9,10,14,15,11,8,12,13,23,24,25,18,19,20,21,22,26/E:(24,25)/F:1,2,4,16,3,5,17,7,6,9,10,14,15,11,8,12,13,23,24,25,18,19,20,22,21,26/rA:36nCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHH/rB:d1;;s1;;s2;d5s6;;d3;s3;d8s9;s8d10;d6;;;s7s14;s15;d4s13;s8d14;s5s13s17;d15;s15;s9;s10;s11;s12s14;s1;s2;s3;s4;s5;s16;s16;s17;s17;s22;/rC:;.868,.5079,0;4.8064,5.1823,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;3.3121,3.8426,0;3.8499,5.4932,0;5.0212,4.1998,0;3.1081,4.8216,0;4.2698,3.5314,0;1.736,-1.0071,0;3.3119,2.2131,0;3.3117,-3.2205,0;3.0028,1.262,0;3.0028,-2.2695,0;.868,-1.5037,0;2.72,3.028,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;3.6406,6.4711,0;5.9722,3.8907,0;2.1573,5.1312,0;4.2696,2.5243,0;-.4337,.2487,0;.868,1.0079,0;5.177,5.518,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;4.4444,-3.904,0;
Duplicates	DB08449
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08449.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08449.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08449.sdf