CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07733 (7205)

Formula C₁₀H₁₀F₃N₃OS₂

MW 309.33

InChIKey HDKGQVZBBSICLG-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.7041

PSA 113.96

MR 69.6062

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.3593

PM7_Total_Energy_ev -3966.63452

PM7_Electronic_Energy_ev -22865.76545

PM7_Dipole_Debye 3.18026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 292.76

PM7_COSMO_Volue_cubic_ang 314.56

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.4248917098445597

OPENEYE_Name 1-methyl-~{N}-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide

SMILES c1c2c(nn(c2sc1C(=O)NCCS)C)C(F)(F)F

Canonical_SMILES SCCNC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C

InChI 1/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)/f/h14H

InChI_3D 1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)

AuxInfo 1/1/N:7,8,9,1,2,3,4,6,5,10,15,16,17,13,11,12,14,19,18/E:(11,12,13)/F:m/E:m/rA:29nCCCCCCCCCCNNNOFFFSSHHHHHHHHHH/rB:s1;d1;s2;d2;s3;;;s8;s4;d4;s5s7s11;s6s8;d6;s10;s10;s10;s3s5;s9;s1;s7;s7;s7;s8;s8;s9;s9;s13;s19;/rC:2.4863,-.821,0;1.5367,-.5071,0;3.0782,-.0149,0;.5842,-.8118,0;1.5413,.493,0;4.0782,-.0199,0;.2868,1.7589,0;5.5825,.8387,0;6.5825,.8337,0;.2709,-1.7614,0;;.5915,.8064,0;4.5825,.8436,0;4.5739,-.8884,0;1.2205,-2.0748,0;-.6788,-1.4481,0;-.0425,-2.7111,0;2.4944,.797,0;7.5825,.8287,0;2.6384,-1.2973,0;-.1894,1.6065,0;.763,1.9112,0;.1345,2.2351,0;5.58,.3387,0;5.585,1.3387,0;6.585,1.3337,0;6.58,.3337,0;4.3347,1.2779,0;7.8346,1.2605,0;

Duplicates DB07733

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07733.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07733.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07733.sdf

Formula	C₁₀H₁₀F₃N₃OS₂
MW	309.33
InChIKey	HDKGQVZBBSICLG-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.7041
PSA	113.96
MR	69.6062
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.3593
PM7_Total_Energy_ev	-3966.63452
PM7_Electronic_Energy_ev	-22865.76545
PM7_Dipole_Debye	3.18026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	292.76
PM7_COSMO_Volue_cubic_ang	314.56
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.4248917098445597
OPENEYE_Name	1-methyl-~{N}-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide
SMILES	c1c2c(nn(c2sc1C(=O)NCCS)C)C(F)(F)F
Canonical_SMILES	SCCNC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
InChI	1/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)/f/h14H
InChI_3D	1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
AuxInfo	1/1/N:7,8,9,1,2,3,4,6,5,10,15,16,17,13,11,12,14,19,18/E:(11,12,13)/F:m/E:m/rA:29nCCCCCCCCCCNNNOFFFSSHHHHHHHHHH/rB:s1;d1;s2;d2;s3;;;s8;s4;d4;s5s7s11;s6s8;d6;s10;s10;s10;s3s5;s9;s1;s7;s7;s7;s8;s8;s9;s9;s13;s19;/rC:2.4863,-.821,0;1.5367,-.5071,0;3.0782,-.0149,0;.5842,-.8118,0;1.5413,.493,0;4.0782,-.0199,0;.2868,1.7589,0;5.5825,.8387,0;6.5825,.8337,0;.2709,-1.7614,0;;.5915,.8064,0;4.5825,.8436,0;4.5739,-.8884,0;1.2205,-2.0748,0;-.6788,-1.4481,0;-.0425,-2.7111,0;2.4944,.797,0;7.5825,.8287,0;2.6384,-1.2973,0;-.1894,1.6065,0;.763,1.9112,0;.1345,2.2351,0;5.58,.3387,0;5.585,1.3387,0;6.585,1.3337,0;6.58,.3337,0;4.3347,1.2779,0;7.8346,1.2605,0;
Duplicates	DB07733
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07733.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07733.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07733.sdf