CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07628 (7110)

Formula C₁₇H₁₄FN₃OS

MW 327.38

InChIKey IEWYEWDDQWYJLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.4455

PSA 68.06

MR 91.311

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.03214

PM7_Total_Energy_ev -3771.71226

PM7_Electronic_Energy_ev -26713.21736

PM7_Dipole_Debye 4.24408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 324.51

PM7_COSMO_Volue_cubic_ang 364.21

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.592117442757911

OPENEYE_Name 10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one

SMILES c1ccc(c(c1)Cn2c(=O)c3c(c4c(n3C)cc(s4)C)cn2)F

Canonical_SMILES Cc1sc2c(c1)n(c1c2cnn(c1=O)Cc1ccccc1F)C

InChI 1/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3

InChI_3D 1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,13,17,12,7,6,9,8,11,10,14,22,18,19,20,21,23/rA:37nCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;s5;d4s7;s6d8;d6;d5;s6;s11;s12;;s7;d13;s8s11s16;s14s17s18;d14;s9;s10s12;s1;s2;s3;s4;s5;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-2.6077,-2.4922,0;-3.4741,-1.9929,0;-1.7391,-1.9965,0;-3.4721,-.9877,0;4.2422,.8118,0;1.7426,.9967,0;-1.7371,-.9913,0;3.2908,.4981,0;-2.6035,-.4818,0;2.6984,1.3061,0;1.7415,-.0079,0;4.2379,1.8138,0;.8736,1.5067,0;.8635,-.5043,0;5.0443,2.4051,0;3.2365,-1.9841,0;-.8685,-.4956,0;.0051,1.0055,0;2.6967,-.3194,0;;.8565,-1.5043,0;-2.6014,.5182,0;3.2838,2.1191,0;-2.6087,-2.9922,0;-3.9073,-2.2426,0;-1.307,-2.248,0;-3.9053,-.738,0;4.648,.5197,0;.8754,2.0067,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;-1.1163,-.0614,0;-.6207,-.9299,0;

Duplicates DB07628

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07628.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07628.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07628.sdf

Formula	C₁₇H₁₄FN₃OS
MW	327.38
InChIKey	IEWYEWDDQWYJLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.4455
PSA	68.06
MR	91.311
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.03214
PM7_Total_Energy_ev	-3771.71226
PM7_Electronic_Energy_ev	-26713.21736
PM7_Dipole_Debye	4.24408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	324.51
PM7_COSMO_Volue_cubic_ang	364.21
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.592117442757911
OPENEYE_Name	10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILES	c1ccc(c(c1)Cn2c(=O)c3c(c4c(n3C)cc(s4)C)cn2)F
Canonical_SMILES	Cc1sc2c(c1)n(c1c2cnn(c1=O)Cc1ccccc1F)C
InChI	1/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
InChI_3D	1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,13,17,12,7,6,9,8,11,10,14,22,18,19,20,21,23/rA:37nCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;s5;d4s7;s6d8;d6;d5;s6;s11;s12;;s7;d13;s8s11s16;s14s17s18;d14;s9;s10s12;s1;s2;s3;s4;s5;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-2.6077,-2.4922,0;-3.4741,-1.9929,0;-1.7391,-1.9965,0;-3.4721,-.9877,0;4.2422,.8118,0;1.7426,.9967,0;-1.7371,-.9913,0;3.2908,.4981,0;-2.6035,-.4818,0;2.6984,1.3061,0;1.7415,-.0079,0;4.2379,1.8138,0;.8736,1.5067,0;.8635,-.5043,0;5.0443,2.4051,0;3.2365,-1.9841,0;-.8685,-.4956,0;.0051,1.0055,0;2.6967,-.3194,0;;.8565,-1.5043,0;-2.6014,.5182,0;3.2838,2.1191,0;-2.6087,-2.9922,0;-3.9073,-2.2426,0;-1.307,-2.248,0;-3.9053,-.738,0;4.648,.5197,0;.8754,2.0067,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;-1.1163,-.0614,0;-.6207,-.9299,0;
Duplicates	DB07628
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07628.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07628.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07628.sdf