CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00774 (872)

Formula C₈H₈F₃N₃O₄S₂

MW 331.29

InChIKey DMDGGSIALPNSEE-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 -0.08

logP 3.3428

PSA 135.12

MR 67.5688

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.5708

PM7_Total_Energy_ev -4580.91418

PM7_Electronic_Energy_ev -27559.44734

PM7_Dipole_Debye 5.83819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 264.02

PM7_COSMO_Volue_cubic_ang 295.38

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.72

PM7_Electronigativity_ev 5.72

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.928722382324688

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

SMILES c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F

InChI 1/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)/f/h12H2

InChI_3D 1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)

AuxInfo 1/1/N:1,2,7,3,4,6,5,8,16,17,18,11,9,10,14,15,12,13,20,19/E:(9,10,11)(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:28nCCCCCCCCNNNOOOOFFFSSHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;s4s7;s7;;;;;;s8;s8;s8;s5s10d12d13;s6s11d14d15;s1;s2;s7;s7;s9;s10;s11;s11;/rC:.868,-.4978,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;-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;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.8179,2.1223,0;-2.3872,2.8736,0;

Duplicates DB00774

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00774.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00774.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00774.sdf

Formula	C₈H₈F₃N₃O₄S₂
MW	331.29
InChIKey	DMDGGSIALPNSEE-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	-0.08
logP	3.3428
PSA	135.12
MR	67.5688
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.5708
PM7_Total_Energy_ev	-4580.91418
PM7_Electronic_Energy_ev	-27559.44734
PM7_Dipole_Debye	5.83819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	264.02
PM7_COSMO_Volue_cubic_ang	295.38
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.72
PM7_Electronigativity_ev	5.72
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.928722382324688
OPENEYE_Name	1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F
InChI	1/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)/f/h12H2
InChI_3D	1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
AuxInfo	1/1/N:1,2,7,3,4,6,5,8,16,17,18,11,9,10,14,15,12,13,20,19/E:(9,10,11)(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:28nCCCCCCCCNNNOOOOFFFSSHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;s4s7;s7;;;;;;s8;s8;s8;s5s10d12d13;s6s11d14d15;s1;s2;s7;s7;s9;s10;s11;s11;/rC:.868,-.4978,0;.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;-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;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.8179,2.1223,0;-2.3872,2.8736,0;
Duplicates	DB00774
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00774.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00774.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00774.sdf