CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3013_s0 (976)

Formula C₁₅H₁₄F₃N₃O₄S₂

MW 421.41

InChIKey HDWIHXWEUNVBIY-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.9541

PSA 135.12

MR 96.8628

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.46272

PM7_Total_Energy_ev -5521.69678

PM7_Electronic_Energy_ev -40053.23826

PM7_Dipole_Debye 6.39082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 353.91

PM7_COSMO_Volue_cubic_ang 416.36

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -5.612

PM7_Electronigativity_ev 5.612

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 3.815670462805912

OPENEYE_Name (3~{R})-3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

SMILES c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES O=S1(=O)N[C@H](Cc2ccccc2)Nc2c1cc(c(c2)C(F)(F)F)S(=O)(=O)N

InChI 1/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/f/h19H2

InChI_3D 1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,8,9,10,12,11,13,15,23,24,25,18,16,17,21,22,19,20,27,26/E:(2,3)(4,5)(16,17,18)(22,23)(24,25)/F:m/E:m/CRV:26.6,27.6/rA:41cCCCCCCCCCCCCCCCNNNOOOOFFFSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;s7d10;d7s9;;s8s13;s9;s10s13;s13;;;;;;s15;s15;s15;s11s17d19d20;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s16;s17;s18;s18;/rC:8.166,.8127,0;7.8246,-.1273,0;7.5271,1.582,0;6.8343,-.2997,0;6.5368,1.4096,0;.868,-.4978,0;.868,1.5138,0;6.1854,.4679,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;5.2002,.2965,0;-1.5143,-.8772,0;2.6026,-.5032,0;3.4774,1.0034,0;-2.3857,2.3736,0;1.9614,2.2761,0;3.2488,2.2763,0;-2.0156,1.0086,0;-1.0208,2.7437,0;-1.013,-1.7425,0;-2.0155,-.0119,0;-2.3796,-1.3784,0;2.6052,1.5109,0;-1.5182,1.8762,0;8.6586,.8984,0;8.1457,-.5106,0;7.6998,2.0512,0;6.6636,-.7696,0;6.2174,1.7943,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.2859,-.1961,0;5.1144,.7891,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.8179,2.1223,0;-2.3872,2.8736,0;

Duplicates ChEBI3013_s0;ChEBI59243;ChEBI59244

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3013_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3013_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3013_s0.sdf

Formula	C₁₅H₁₄F₃N₃O₄S₂
MW	421.41
InChIKey	HDWIHXWEUNVBIY-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.9541
PSA	135.12
MR	96.8628
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.46272
PM7_Total_Energy_ev	-5521.69678
PM7_Electronic_Energy_ev	-40053.23826
PM7_Dipole_Debye	6.39082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	353.91
PM7_COSMO_Volue_cubic_ang	416.36
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-5.612
PM7_Electronigativity_ev	5.612
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	3.815670462805912
OPENEYE_Name	(3~{R})-3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	O=S1(=O)N[C@H](Cc2ccccc2)Nc2c1cc(c(c2)C(F)(F)F)S(=O)(=O)N
InChI	1/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/f/h19H2
InChI_3D	1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,8,9,10,12,11,13,15,23,24,25,18,16,17,21,22,19,20,27,26/E:(2,3)(4,5)(16,17,18)(22,23)(24,25)/F:m/E:m/CRV:26.6,27.6/rA:41cCCCCCCCCCCCCCCCNNNOOOOFFFSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;s7d10;d7s9;;s8s13;s9;s10s13;s13;;;;;;s15;s15;s15;s11s17d19d20;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s16;s17;s18;s18;/rC:8.166,.8127,0;7.8246,-.1273,0;7.5271,1.582,0;6.8343,-.2997,0;6.5368,1.4096,0;.868,-.4978,0;.868,1.5138,0;6.1854,.4679,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;5.2002,.2965,0;-1.5143,-.8772,0;2.6026,-.5032,0;3.4774,1.0034,0;-2.3857,2.3736,0;1.9614,2.2761,0;3.2488,2.2763,0;-2.0156,1.0086,0;-1.0208,2.7437,0;-1.013,-1.7425,0;-2.0155,-.0119,0;-2.3796,-1.3784,0;2.6052,1.5109,0;-1.5182,1.8762,0;8.6586,.8984,0;8.1457,-.5106,0;7.6998,2.0512,0;6.6636,-.7696,0;6.2174,1.7943,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.2859,-.1961,0;5.1144,.7891,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.8179,2.1223,0;-2.3872,2.8736,0;
Duplicates	ChEBI3013_s0;ChEBI59243;ChEBI59244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3013_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3013_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3013_s0.sdf