CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15121 (12252)

Formula C₁₇H₁₀F₃N₅O₃S

MW 421.36

InChIKey YRGPAXAVTDMKDK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.4904

PSA 139.1

MR 97.0668

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.05742

PM7_Total_Energy_ev -5612.52673

PM7_Electronic_Energy_ev -39135.94425

PM7_Dipole_Debye 5.00066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 372.47

PM7_COSMO_Volue_cubic_ang 424.14

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -5.561

PM7_Electronigativity_ev 5.561

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 4.025608044780006

OPENEYE_Name 2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid

SMILES c1cc2c(cc1C(F)(F)F)nc(s2)Cn3c(=O)c4c(c(n3)CC(=O)O)nccn4

Canonical_SMILES OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1nccn2

InChI 1/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)/f/h26H

InChI_3D 1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)

AuxInfo 1/1/N:1,2,4,5,3,16,15,6,7,12,8,11,14,9,10,13,17,26,27,28,18,19,20,21,22,24,25,23,29/E:(18,19,20)(26,27)/F:1,2,4,5,3,16,15,6,7,12,8,11,14,9,10,13,17,26,27,28,18,19,20,21,22,25,24,23,29/E:(18,19,20)/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOOFFFSHHHHHHHHHH/rB:d1;;;d4;s1d3;s3;s2d7;;s9;;s9;s10;;s11;s12s14;s6;s4d9;s5d10;s7d11;d12;s13s15s21;d13;d14;s14;s17;s17;s17;s8s11;s1;s2;s3;s4;s5;s15;s15;s16;s16;s25;/rC:8.3024,3.2159,0;7.8048,2.3418,0;6.7987,4.0837,0;;0,1.0057,0;7.7993,4.0868,0;6.2954,3.2195,0;6.7991,2.3476,0;1.7371,0,0;1.7358,1.0057,0;5.2053,2.0084,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6036,-2.4989,0;4.3394,1.5081,0;2.6037,-1.4989,0;8.2978,4.9537,0;.8679,-.4978,0;.8679,1.5135,0;5.3104,3.01,0;3.4748,.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;1.7375,-2.9988,0;3.4695,-2.999,0;7.431,5.4522,0;9.1647,4.4551,0;8.7964,5.8205,0;6.1254,1.5991,0;8.8024,3.2175,0;8.0549,1.9089,0;6.5488,4.5168,0;-.4327,-.2506,0;-.4337,1.2544,0;4.5895,1.0752,0;4.0893,1.9411,0;3.1037,-1.499,0;2.1037,-1.4988,0;3.4695,-3.499,0;

Duplicates DB15121

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15121.sdf

Formula	C₁₇H₁₀F₃N₅O₃S
MW	421.36
InChIKey	YRGPAXAVTDMKDK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.4904
PSA	139.1
MR	97.0668
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.05742
PM7_Total_Energy_ev	-5612.52673
PM7_Electronic_Energy_ev	-39135.94425
PM7_Dipole_Debye	5.00066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	372.47
PM7_COSMO_Volue_cubic_ang	424.14
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-5.561
PM7_Electronigativity_ev	5.561
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	4.025608044780006
OPENEYE_Name	2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid
SMILES	c1cc2c(cc1C(F)(F)F)nc(s2)Cn3c(=O)c4c(c(n3)CC(=O)O)nccn4
Canonical_SMILES	OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1nccn2
InChI	1/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)/f/h26H
InChI_3D	1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
AuxInfo	1/1/N:1,2,4,5,3,16,15,6,7,12,8,11,14,9,10,13,17,26,27,28,18,19,20,21,22,24,25,23,29/E:(18,19,20)(26,27)/F:1,2,4,5,3,16,15,6,7,12,8,11,14,9,10,13,17,26,27,28,18,19,20,21,22,25,24,23,29/E:(18,19,20)/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOOFFFSHHHHHHHHHH/rB:d1;;;d4;s1d3;s3;s2d7;;s9;;s9;s10;;s11;s12s14;s6;s4d9;s5d10;s7d11;d12;s13s15s21;d13;d14;s14;s17;s17;s17;s8s11;s1;s2;s3;s4;s5;s15;s15;s16;s16;s25;/rC:8.3024,3.2159,0;7.8048,2.3418,0;6.7987,4.0837,0;;0,1.0057,0;7.7993,4.0868,0;6.2954,3.2195,0;6.7991,2.3476,0;1.7371,0,0;1.7358,1.0057,0;5.2053,2.0084,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6036,-2.4989,0;4.3394,1.5081,0;2.6037,-1.4989,0;8.2978,4.9537,0;.8679,-.4978,0;.8679,1.5135,0;5.3104,3.01,0;3.4748,.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;1.7375,-2.9988,0;3.4695,-2.999,0;7.431,5.4522,0;9.1647,4.4551,0;8.7964,5.8205,0;6.1254,1.5991,0;8.8024,3.2175,0;8.0549,1.9089,0;6.5488,4.5168,0;-.4327,-.2506,0;-.4337,1.2544,0;4.5895,1.0752,0;4.0893,1.9411,0;3.1037,-1.499,0;2.1037,-1.4988,0;3.4695,-3.499,0;
Duplicates	DB15121
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15121.sdf