CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06891 (6216)

Formula C₈H₇ClFN₅O₄S₃

MW 387.81

InChIKey HOLJYLOVIHBQHO-BPHJGAPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 3.8771

PSA 203.13

MR 77.3895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.79725

PM7_Total_Energy_ev -4450.23865

PM7_Electronic_Energy_ev -28624.98327

PM7_Dipole_Debye 4.36105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -2.17

PM7_COSMO_Area_square_ang 311.07

PM7_COSMO_Volue_cubic_ang 356.34

PM7_Electron_Affinity_ev 2.17

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.8125

PM7_Electronigativity_ev 5.8125

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 4.6376329787234045

OPENEYE_Name 5-[(4-amino-3-chloro-5-fluoro-phenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

SMILES c1c(c(c(cc1S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)Cl)N)F

Canonical_SMILES Fc1cc(cc(c1N)Cl)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)/f/h15H,12H2

InChI_3D 1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)

AuxInfo 1/1/N:2,1,5,6,4,3,7,8,22,18,11,12,9,10,13,16,17,14,15,19,21,20/E:(16,17)(18,19)/F:m/E:m/CRV:21.6,22.6/rA:29nCCCCCCCCNNNNNOOOOFSSSClHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;d7;d8s9;s3;;s7;;;;;s4;s7s8;s5s13d14d15;s8s12d16d17;s6;s1;s2;s11;s11;s12;s12;s13;/rC:.6288,2.9347,0;2.326,2.5741,0;1.7898,4.2241,0;.8338,3.9135,0;1.3701,2.2634,0;2.5408,3.556,0;;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.9948,5.2029,0;-3.5222,.6173,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;-2.8796,-.6426,0;-2.2624,1.2598,0;.0897,4.5815,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;3.4918,3.8651,0;.1533,2.7801,0;2.6966,2.2384,0;1.6222,5.5363,0;2.4699,5.3588,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;

Duplicates DB06891

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06891.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06891.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06891.sdf

Formula	C₈H₇ClFN₅O₄S₃
MW	387.81
InChIKey	HOLJYLOVIHBQHO-BPHJGAPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	3.8771
PSA	203.13
MR	77.3895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.79725
PM7_Total_Energy_ev	-4450.23865
PM7_Electronic_Energy_ev	-28624.98327
PM7_Dipole_Debye	4.36105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-2.17
PM7_COSMO_Area_square_ang	311.07
PM7_COSMO_Volue_cubic_ang	356.34
PM7_Electron_Affinity_ev	2.17
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.8125
PM7_Electronigativity_ev	5.8125
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	4.6376329787234045
OPENEYE_Name	5-[(4-amino-3-chloro-5-fluoro-phenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILES	c1c(c(c(cc1S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)Cl)N)F
Canonical_SMILES	Fc1cc(cc(c1N)Cl)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)/f/h15H,12H2
InChI_3D	1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
AuxInfo	1/1/N:2,1,5,6,4,3,7,8,22,18,11,12,9,10,13,16,17,14,15,19,21,20/E:(16,17)(18,19)/F:m/E:m/CRV:21.6,22.6/rA:29nCCCCCCCCNNNNNOOOOFSSSClHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;d7;d8s9;s3;;s7;;;;;s4;s7s8;s5s13d14d15;s8s12d16d17;s6;s1;s2;s11;s11;s12;s12;s13;/rC:.6288,2.9347,0;2.326,2.5741,0;1.7898,4.2241,0;.8338,3.9135,0;1.3701,2.2634,0;2.5408,3.556,0;;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.9948,5.2029,0;-3.5222,.6173,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;-2.8796,-.6426,0;-2.2624,1.2598,0;.0897,4.5815,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;3.4918,3.8651,0;.1533,2.7801,0;2.6966,2.2384,0;1.6222,5.5363,0;2.4699,5.3588,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;
Duplicates	DB06891
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06891.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06891.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06891.sdf