CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05642_m1_p0 (5526)

Formula C₁₇H₁₇FN₄S

MW 328.41

InChIKey FVIVKIGLBDRWNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.6092

PSA 69.29

MR 99.1337

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.29252

PM7_Total_Energy_ev -3703.68604

PM7_Electronic_Energy_ev -27439.50076

PM7_Dipole_Debye 2.84865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 334.28

PM7_COSMO_Volue_cubic_ang 371.36

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 2.7721826884048166

OPENEYE_Name 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-yl-thieno[2,3-d]pyrimidine

SMILES c1ccc(c(c1)c2c3cc(sc3nc(n2)N4CCNCC4)C)F

Canonical_SMILES Cc1cc2c(s1)nc(nc2c1ccccc1F)N1CCNCC1

InChI 1/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3

InChI_3D 1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,13,14,15,16,5,10,7,6,8,9,11,12,22,20,18,19,21,23/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6s7;d5;s6;;;;s13;s14;s10;s9d12;d11s12;s13s14;s12s15s16;s8;s10s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;/rC:1.7388,-2.9983,0;.8754,-3.5029,0;1.7392,-1.9983,0;.0036,-3.0025,0;2.6938,-.3125,0;1.736,-.0012,0;.8675,-1.4978,0;-.0047,-1.9973,0;.868,-.4978,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;-1.7482,3.0081,0;-2.6112,1.5032,0;-.8763,2.5082,0;-1.7392,1.0032,0;4.2858,.5024,0;;.868,1.5138,0;-2.6113,2.5032,0;-.8675,1.5032,0;-.872,-1.4995,0;2.6938,1.3169,0;2.1724,-3.2473,0;.8773,-4.0029,0;2.172,-1.7479,0;-.428,-3.2548,0;2.8483,-.788,0;-2.0714,3.3896,0;-1.4283,3.3924,0;-2.7812,1.033,0;-3.1037,1.5895,0;-.7076,2.9788,0;-.3833,2.4247,0;-1.4182,.6199,0;-2.0602,.6199,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-3.0451,2.7519,0;

Duplicates DB05642_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p0.sdf

Formula	C₁₇H₁₇FN₄S
MW	328.41
InChIKey	FVIVKIGLBDRWNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.6092
PSA	69.29
MR	99.1337
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.29252
PM7_Total_Energy_ev	-3703.68604
PM7_Electronic_Energy_ev	-27439.50076
PM7_Dipole_Debye	2.84865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	334.28
PM7_COSMO_Volue_cubic_ang	371.36
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	2.7721826884048166
OPENEYE_Name	4-(2-fluorophenyl)-6-methyl-2-piperazin-1-yl-thieno[2,3-d]pyrimidine
SMILES	c1ccc(c(c1)c2c3cc(sc3nc(n2)N4CCNCC4)C)F
Canonical_SMILES	Cc1cc2c(s1)nc(nc2c1ccccc1F)N1CCNCC1
InChI	1/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3
InChI_3D	1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,13,14,15,16,5,10,7,6,8,9,11,12,22,20,18,19,21,23/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6s7;d5;s6;;;;s13;s14;s10;s9d12;d11s12;s13s14;s12s15s16;s8;s10s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;/rC:1.7388,-2.9983,0;.8754,-3.5029,0;1.7392,-1.9983,0;.0036,-3.0025,0;2.6938,-.3125,0;1.736,-.0012,0;.8675,-1.4978,0;-.0047,-1.9973,0;.868,-.4978,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;-1.7482,3.0081,0;-2.6112,1.5032,0;-.8763,2.5082,0;-1.7392,1.0032,0;4.2858,.5024,0;;.868,1.5138,0;-2.6113,2.5032,0;-.8675,1.5032,0;-.872,-1.4995,0;2.6938,1.3169,0;2.1724,-3.2473,0;.8773,-4.0029,0;2.172,-1.7479,0;-.428,-3.2548,0;2.8483,-.788,0;-2.0714,3.3896,0;-1.4283,3.3924,0;-2.7812,1.033,0;-3.1037,1.5895,0;-.7076,2.9788,0;-.3833,2.4247,0;-1.4182,.6199,0;-2.0602,.6199,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-3.0451,2.7519,0;
Duplicates	DB05642_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p0.sdf