CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05642_m1_p7 (5527)

Formula C₁₇H₁₈FN₄S

MW 329.42

InChIKey FVIVKIGLBDRWNR-BJDYHEOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.8234

PSA 73.87

MR 100.096

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.52687

PM7_Total_Energy_ev -3710.79255

PM7_Electronic_Energy_ev -27871.17716

PM7_Dipole_Debye 18.43868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 336.18

PM7_COSMO_Volue_cubic_ang 378.98

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -7.352

PM7_Electronigativity_ev 7.352

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 7.615089320935475

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

SMILES c1ccc(c(c1)c2c3cc(sc3nc(n2)N4CC[NH2+]CC4)C)F

Canonical_SMILES Cc1cc2c(s1)nc(nc2c1ccccc1F)N1CC[NH2+]CC1

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/p+1/fC17H18FN4S/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNN+NFSHHHHHHHHHHHHHHHHHH/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;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;-2.6026,1.4983,0;-1.7396,3.0032,0;-1.7306,.9983,0;-.8677,2.5032,0;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;-2.7713,1.0276,0;-3.0956,1.5817,0;-2.0607,3.3865,0;-1.4186,3.3866,0;-1.4074,.6168,0;-2.0506,.614,0;-.6976,2.9734,0;-.3752,2.417,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-3.1033,2.414,0;-2.7828,2.9729,0;

Duplicates DB05642_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p7.sdf

Formula	C₁₇H₁₈FN₄S
MW	329.42
InChIKey	FVIVKIGLBDRWNR-BJDYHEOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.8234
PSA	73.87
MR	100.096
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.52687
PM7_Total_Energy_ev	-3710.79255
PM7_Electronic_Energy_ev	-27871.17716
PM7_Dipole_Debye	18.43868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	336.18
PM7_COSMO_Volue_cubic_ang	378.98
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-7.352
PM7_Electronigativity_ev	7.352
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	7.615089320935475
OPENEYE_Name	4-(2-fluorophenyl)-6-methyl-2-piperazin-4-ium-1-yl-thieno[2,3-d]pyrimidine
SMILES	c1ccc(c(c1)c2c3cc(sc3nc(n2)N4CC[NH2+]CC4)C)F
Canonical_SMILES	Cc1cc2c(s1)nc(nc2c1ccccc1F)N1CC[NH2+]CC1
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/p+1/fC17H18FN4S/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNN+NFSHHHHHHHHHHHHHHHHHH/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;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;-2.6026,1.4983,0;-1.7396,3.0032,0;-1.7306,.9983,0;-.8677,2.5032,0;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;-2.7713,1.0276,0;-3.0956,1.5817,0;-2.0607,3.3865,0;-1.4186,3.3866,0;-1.4074,.6168,0;-2.0506,.614,0;-.6976,2.9734,0;-.3752,2.417,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-3.1033,2.414,0;-2.7828,2.9729,0;
Duplicates	DB05642_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05642_m1_p7.sdf