CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09151 (8782)

Formula C₁₄H₁₁FN₂OS

MW 274.31

InChIKey VVECGOCJFKTUAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.9227

PSA 73.39

MR 76.3427

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.2648

PM7_Total_Energy_ev -3177.41507

PM7_Electronic_Energy_ev -19115.51167

PM7_Dipole_Debye 4.72146

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 281.67

PM7_COSMO_Volue_cubic_ang 298.98

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 2.95435046505266

OPENEYE_Name 2-[3-fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

SMILES c1cc(c(cc1c2nc3ccc(cc3s2)O)F)NC

Canonical_SMILES CNc1ccc(cc1F)c1nc2c(s1)cc(cc2)O

InChI 1/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3

InChI_3D 1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3

AuxInfo 1/0/N:14,1,4,3,2,5,6,7,10,11,9,8,12,13,18,16,15,17,19/rA:30nCCCCCCCCCCCCCCNNOFSHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s4d6;s5d9;s6d8;s7;;s8d13;s9s14;s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s17;/rC:4.787,1.3677,0;.868,-.4978,0;5.787,1.3721,0;;4.7897,-.3674,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.291,.5024,0;0,1.0058,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.7948,-.357,0;2.6938,-.3125,0;7.2909,.5068,0;-.8675,1.5032,0;6.2962,-1.2371,0;2.6938,1.3169,0;4.5364,1.8003,0;.8677,-.9978,0;6.0358,1.8059,0;-.4327,-.2506,0;4.5391,-.8001,0;.868,2.0138,0;8.2267,-.105,0;7.3629,-.6089,0;8.0467,-.7889,0;7.539,.9409,0;-1.2998,1.252,0;

Duplicates DB09151;DB15058

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09151.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09151.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09151.sdf

Formula	C₁₄H₁₁FN₂OS
MW	274.31
InChIKey	VVECGOCJFKTUAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.9227
PSA	73.39
MR	76.3427
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.2648
PM7_Total_Energy_ev	-3177.41507
PM7_Electronic_Energy_ev	-19115.51167
PM7_Dipole_Debye	4.72146
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	281.67
PM7_COSMO_Volue_cubic_ang	298.98
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	2.95435046505266
OPENEYE_Name	2-[3-fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
SMILES	c1cc(c(cc1c2nc3ccc(cc3s2)O)F)NC
Canonical_SMILES	CNc1ccc(cc1F)c1nc2c(s1)cc(cc2)O
InChI	1/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3
InChI_3D	1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3
AuxInfo	1/0/N:14,1,4,3,2,5,6,7,10,11,9,8,12,13,18,16,15,17,19/rA:30nCCCCCCCCCCCCCCNNOFSHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s3;s4d6;s5d9;s6d8;s7;;s8d13;s9s14;s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s17;/rC:4.787,1.3677,0;.868,-.4978,0;5.787,1.3721,0;;4.7897,-.3674,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.291,.5024,0;0,1.0058,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.7948,-.357,0;2.6938,-.3125,0;7.2909,.5068,0;-.8675,1.5032,0;6.2962,-1.2371,0;2.6938,1.3169,0;4.5364,1.8003,0;.8677,-.9978,0;6.0358,1.8059,0;-.4327,-.2506,0;4.5391,-.8001,0;.868,2.0138,0;8.2267,-.105,0;7.3629,-.6089,0;8.0467,-.7889,0;7.539,.9409,0;-1.2998,1.252,0;
Duplicates	DB09151;DB15058
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09151.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09151.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09151.sdf