CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185766 (2527565)

Formula C₁₆H₂₂FN₃S

MW 307.43

InChIKey KJKRPHOVVNGHRA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 4.9461

PSA 63.11

MR 89.3647

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.65032

PM7_Total_Energy_ev -3463.61286

PM7_Electronic_Energy_ev -24595.32905

PM7_Dipole_Debye 4.4955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 351.38

PM7_COSMO_Volue_cubic_ang 379.16

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.1156523871587325

OPENEYE_Name ~{N}-butyl-2-butylsulfanyl-6-fluoro-quinazolin-4-amine

SMILES c1cc(cc2c1nc(nc2NCCCC)SCCCC)F

Canonical_SMILES CCCCNc1nc(SCCCC)nc2c1cc(F)cc2

InChI 1/C16H22FN3S/c1-3-5-9-18-15-13-11-12(17)7-8-14(13)19-16(20-15)21-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C16H22FN3S/c1-3-5-9-18-15-13-11-12(17)7-8-14(13)19-16(20-15)21-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19,20)

AuxInfo 1/1/N:9,10,11,12,13,14,2,1,15,16,3,6,4,5,7,8,20,19,17,18,21/F:m/rA:43nCCCCCCCCCCCCCCCCNNNFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s9;s10;s11;s12;s13;s14;s5d8;d7s8;s7s15;s6;s8s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;4.3394,1.5082,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;

Duplicates CHEMBL5185766

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185766.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185766.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185766.sdf

Formula	C₁₆H₂₂FN₃S
MW	307.43
InChIKey	KJKRPHOVVNGHRA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	4.9461
PSA	63.11
MR	89.3647
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.65032
PM7_Total_Energy_ev	-3463.61286
PM7_Electronic_Energy_ev	-24595.32905
PM7_Dipole_Debye	4.4955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	351.38
PM7_COSMO_Volue_cubic_ang	379.16
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.1156523871587325
OPENEYE_Name	~{N}-butyl-2-butylsulfanyl-6-fluoro-quinazolin-4-amine
SMILES	c1cc(cc2c1nc(nc2NCCCC)SCCCC)F
Canonical_SMILES	CCCCNc1nc(SCCCC)nc2c1cc(F)cc2
InChI	1/C16H22FN3S/c1-3-5-9-18-15-13-11-12(17)7-8-14(13)19-16(20-15)21-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C16H22FN3S/c1-3-5-9-18-15-13-11-12(17)7-8-14(13)19-16(20-15)21-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19,20)
AuxInfo	1/1/N:9,10,11,12,13,14,2,1,15,16,3,6,4,5,7,8,20,19,17,18,21/F:m/rA:43nCCCCCCCCCCCCCCCCNNNFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s9;s10;s11;s12;s13;s14;s5d8;d7s8;s7s15;s6;s8s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;4.3394,1.5082,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5185766
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185766.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185766.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185766.sdf