CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180605 (96405)

Formula C₁₃H₁₀F₃N₃O₃S

MW 345.3

InChIKey AXRGGQNXQBMABA-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 4.4593

PSA 96.54

MR 75.2674

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.28309

PM7_Total_Energy_ev -4750.19524

PM7_Electronic_Energy_ev -30101.59511

PM7_Dipole_Debye 5.36379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 307.27

PM7_COSMO_Volue_cubic_ang 352.36

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.3701354565674038

OPENEYE_Name ~{N}-[[4-[3-(trifluoromethyl)anilino]-3-pyridyl]sulfonyl]formamide

SMILES c1cc(cc(c1)Nc2ccncc2S(=O)(=O)NC=O)C(F)(F)F

Canonical_SMILES O=CNS(=O)(=O)c1cnccc1Nc1cccc(c1)C(F)(F)F

InChI 1/C13H10F3N3O3S/c14-13(15,16)9-2-1-3-10(6-9)19-11-4-5-17-7-12(11)23(21,22)18-8-20/h1-8H,(H,17,19)(H,18,20)/f/h18-19H

InChI_3D 1S/C13H10F3N3O3S/c14-13(15,16)9-2-1-3-10(6-9)19-11-4-5-17-7-12(11)23(21,22)18-8-20/h1-8H,(H,17,19)(H,18,20)

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,20,21,22,14,16,15,17,18,19,23/E:(14,15,16)(21,22)/F:m/E:m/CRV:23.6/rA:33nCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHH/rB:d1;s1;;;d4;;s2d5;d3s5;s4;s7d10;;s8;s6d7;s9s10;s12;d12;;;s13;s13;s13;s11s16d18d19;s1;s2;s3;s4;s5;s6;s7;s12;s15;s16;/rC:-2.61,-2.2552,0;-2.6071,-3.2552,0;-1.7395,-1.7526,0;-.8675,.4975,0;-.872,-3.2551,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7425,-3.7577,0;-.866,-2.25,0;;.8675,.4975,0;2.5966,-1.505,0;-1.7439,-4.7577,0;0,2.0104,0;0,-1.75,0;2.5981,-.505,0;1.7299,-2.0038,0;2.2341,.8615,0;1.2315,-.8691,0;-.7439,-4.7592,0;-2.7439,-4.7563,0;-1.7454,-5.7577,0;1.7328,-.0038,0;-3.0434,-2.0058,0;-3.0401,-3.5052,0;-1.7409,-1.2526,0;-1.3001,.2469,0;-.4397,-3.5064,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0293,-1.7556,0;.433,-2,0;3.0315,-.2556,0;

Duplicates ChEBI180605

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180605.sdf

Formula	C₁₃H₁₀F₃N₃O₃S
MW	345.3
InChIKey	AXRGGQNXQBMABA-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	4.4593
PSA	96.54
MR	75.2674
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.28309
PM7_Total_Energy_ev	-4750.19524
PM7_Electronic_Energy_ev	-30101.59511
PM7_Dipole_Debye	5.36379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	307.27
PM7_COSMO_Volue_cubic_ang	352.36
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.3701354565674038
OPENEYE_Name	~{N}-[[4-[3-(trifluoromethyl)anilino]-3-pyridyl]sulfonyl]formamide
SMILES	c1cc(cc(c1)Nc2ccncc2S(=O)(=O)NC=O)C(F)(F)F
Canonical_SMILES	O=CNS(=O)(=O)c1cnccc1Nc1cccc(c1)C(F)(F)F
InChI	1/C13H10F3N3O3S/c14-13(15,16)9-2-1-3-10(6-9)19-11-4-5-17-7-12(11)23(21,22)18-8-20/h1-8H,(H,17,19)(H,18,20)/f/h18-19H
InChI_3D	1S/C13H10F3N3O3S/c14-13(15,16)9-2-1-3-10(6-9)19-11-4-5-17-7-12(11)23(21,22)18-8-20/h1-8H,(H,17,19)(H,18,20)
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,20,21,22,14,16,15,17,18,19,23/E:(14,15,16)(21,22)/F:m/E:m/CRV:23.6/rA:33nCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHH/rB:d1;s1;;;d4;;s2d5;d3s5;s4;s7d10;;s8;s6d7;s9s10;s12;d12;;;s13;s13;s13;s11s16d18d19;s1;s2;s3;s4;s5;s6;s7;s12;s15;s16;/rC:-2.61,-2.2552,0;-2.6071,-3.2552,0;-1.7395,-1.7526,0;-.8675,.4975,0;-.872,-3.2551,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7425,-3.7577,0;-.866,-2.25,0;;.8675,.4975,0;2.5966,-1.505,0;-1.7439,-4.7577,0;0,2.0104,0;0,-1.75,0;2.5981,-.505,0;1.7299,-2.0038,0;2.2341,.8615,0;1.2315,-.8691,0;-.7439,-4.7592,0;-2.7439,-4.7563,0;-1.7454,-5.7577,0;1.7328,-.0038,0;-3.0434,-2.0058,0;-3.0401,-3.5052,0;-1.7409,-1.2526,0;-1.3001,.2469,0;-.4397,-3.5064,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0293,-1.7556,0;.433,-2,0;3.0315,-.2556,0;
Duplicates	ChEBI180605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180605.sdf