CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08772 (8402)

Formula C₁₉H₁₂F₃N₃O₃S

MW 419.38

InChIKey BCSVCWVQNOXFGL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.7004

PSA 113.32

MR 101.477

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.64003

PM7_Total_Energy_ev -5513.67061

PM7_Electronic_Energy_ev -38897.57088

PM7_Dipole_Debye 5.52803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 379.89

PM7_COSMO_Volue_cubic_ang 433.41

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.5298849315068495

OPENEYE_Name 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid

SMILES c1ccc2c(c1)c(nn(c2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O

Canonical_SMILES OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2

InChI 1/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)/f/h26H

InChI_3D 1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,18,17,10,8,9,14,11,12,13,16,15,19,26,27,28,20,21,22,24,25,23,29/E:(20,21,22)(26,27)/F:1,2,3,4,5,6,7,18,17,10,8,9,14,11,12,13,16,15,19,26,27,28,20,21,22,25,24,23,29/E:(20,21,22)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s7;s6d11;;s8;s9;;s13;s14s16;s10;s11d13;d14;s15s17s21;d15;d16;s16;s19;s19;s19;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;8.3024,3.2159,0;7.8048,2.3418,0;6.7987,4.0837,0;1.7371,0,0;1.7358,1.0057,0;7.7993,4.0868,0;6.2954,3.2195,0;6.7991,2.3476,0;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;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;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.8024,3.2175,0;8.0549,1.9089,0;6.5488,4.5168,0;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 DB08772

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08772.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08772.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08772.sdf

Formula	C₁₉H₁₂F₃N₃O₃S
MW	419.38
InChIKey	BCSVCWVQNOXFGL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.7004
PSA	113.32
MR	101.477
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.64003
PM7_Total_Energy_ev	-5513.67061
PM7_Electronic_Energy_ev	-38897.57088
PM7_Dipole_Debye	5.52803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	379.89
PM7_COSMO_Volue_cubic_ang	433.41
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.5298849315068495
OPENEYE_Name	2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
SMILES	c1ccc2c(c1)c(nn(c2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O
Canonical_SMILES	OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2
InChI	1/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)/f/h26H
InChI_3D	1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,18,17,10,8,9,14,11,12,13,16,15,19,26,27,28,20,21,22,24,25,23,29/E:(20,21,22)(26,27)/F:1,2,3,4,5,6,7,18,17,10,8,9,14,11,12,13,16,15,19,26,27,28,20,21,22,25,24,23,29/E:(20,21,22)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s7;s6d11;;s8;s9;;s13;s14s16;s10;s11d13;d14;s15s17s21;d15;d16;s16;s19;s19;s19;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;8.3024,3.2159,0;7.8048,2.3418,0;6.7987,4.0837,0;1.7371,0,0;1.7358,1.0057,0;7.7993,4.0868,0;6.2954,3.2195,0;6.7991,2.3476,0;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;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;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.8024,3.2175,0;8.0549,1.9089,0;6.5488,4.5168,0;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	DB08772
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08772.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08772.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08772.sdf