CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106616_p0 (6992)

Formula C₂₁H₂₄FN₅OS

MW 413.51

InChIKey VSGGNWLHIXUIFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.5283

PSA 81.37

MR 116.254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.4269

PM7_Total_Energy_ev -4770.54276

PM7_Electronic_Energy_ev -41230.34758

PM7_Dipole_Debye 5.68194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 390.52

PM7_COSMO_Volue_cubic_ang 500.02

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.9761968543886352

OPENEYE_Name 4-[3-[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-1-yl]propyl]morpholine

SMILES c1cc(ccc1c2c(n(cn2)CCCN3CCOCC3)c4ccnc(n4)SC)F

Canonical_SMILES CSc1nccc(n1)c1n(CCCN2CCOCC2)cnc1c1ccc(cc1)F

InChI 1/C21H24FN5OS/c1-29-21-23-8-7-18(25-21)20-19(16-3-5-17(22)6-4-16)24-15-27(20)10-2-9-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3

InChI_3D 1S/C21H24FN5OS/c1-29-21-23-8-7-18(25-21)20-19(16-3-5-17(22)6-4-16)24-15-27(20)10-2-9-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,21,20,14,15,16,17,7,8,9,10,11,12,13,28,22,23,24,26,25,27,29/E:(3,4)(5,6)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s8;s10d11;;;;s14;s15;;;s19;s19;s6d13;d7s11;d10s13;s7s12s20;s14s15s21;s16s17;s9;s13s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:3.3711,-3.1923,0;2.8321,-1.5432,0;4.3266,-2.8801,0;3.7876,-1.2309,0;;0,1.0051,0;.3675,-3.7881,0;2.6287,-2.5223,0;4.5397,-1.8978,0;.8674,-.4976,0;1.6782,-2.8329,0;.8674,-2.2476,0;1.7348,1.0051,0;-3.9504,-.6136,0;-4.4884,-2.2631,0;-4.906,-.3019,0;-5.4441,-1.9514,0;4.1174,1.3732,0;-1.845,-2.2129,0;-.8943,-2.523,0;-2.7957,-1.9028,0;.8674,1.5126,0;1.3691,-3.7854,0;1.7348,0,0;.0564,-2.8331,0;-3.7464,-1.5927,0;-5.6577,-.9692,0;5.4902,-1.5871,0;3.2529,1.8757,0;3.2673,-3.6814,0;2.4595,-1.2098,0;4.6977,-3.2151,0;3.8893,-.7414,0;-.4327,-.2506,0;-.4337,1.2538,0;.0743,-4.1931,0;-3.4506,-.5977,0;-3.8797,-.1187,0;-4.7232,-2.7045,0;-4.0942,-2.5706,0;-4.6699,.1388,0;-5.2985,.0079,0;-5.9437,-1.9702,0;-5.5132,-2.4466,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-1.69,-1.7375,0;-2.0001,-2.6882,0;-1.0494,-2.9983,0;-.7393,-2.0476,0;-2.6407,-1.4274,0;-2.9508,-2.3781,0;

Duplicates CHEMBL106616_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p0.sdf

Formula	C₂₁H₂₄FN₅OS
MW	413.51
InChIKey	VSGGNWLHIXUIFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.5283
PSA	81.37
MR	116.254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.4269
PM7_Total_Energy_ev	-4770.54276
PM7_Electronic_Energy_ev	-41230.34758
PM7_Dipole_Debye	5.68194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	390.52
PM7_COSMO_Volue_cubic_ang	500.02
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.9761968543886352
OPENEYE_Name	4-[3-[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-1-yl]propyl]morpholine
SMILES	c1cc(ccc1c2c(n(cn2)CCCN3CCOCC3)c4ccnc(n4)SC)F
Canonical_SMILES	CSc1nccc(n1)c1n(CCCN2CCOCC2)cnc1c1ccc(cc1)F
InChI	1/C21H24FN5OS/c1-29-21-23-8-7-18(25-21)20-19(16-3-5-17(22)6-4-16)24-15-27(20)10-2-9-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3
InChI_3D	1S/C21H24FN5OS/c1-29-21-23-8-7-18(25-21)20-19(16-3-5-17(22)6-4-16)24-15-27(20)10-2-9-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,21,20,14,15,16,17,7,8,9,10,11,12,13,28,22,23,24,26,25,27,29/E:(3,4)(5,6)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s8;s10d11;;;;s14;s15;;;s19;s19;s6d13;d7s11;d10s13;s7s12s20;s14s15s21;s16s17;s9;s13s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:3.3711,-3.1923,0;2.8321,-1.5432,0;4.3266,-2.8801,0;3.7876,-1.2309,0;;0,1.0051,0;.3675,-3.7881,0;2.6287,-2.5223,0;4.5397,-1.8978,0;.8674,-.4976,0;1.6782,-2.8329,0;.8674,-2.2476,0;1.7348,1.0051,0;-3.9504,-.6136,0;-4.4884,-2.2631,0;-4.906,-.3019,0;-5.4441,-1.9514,0;4.1174,1.3732,0;-1.845,-2.2129,0;-.8943,-2.523,0;-2.7957,-1.9028,0;.8674,1.5126,0;1.3691,-3.7854,0;1.7348,0,0;.0564,-2.8331,0;-3.7464,-1.5927,0;-5.6577,-.9692,0;5.4902,-1.5871,0;3.2529,1.8757,0;3.2673,-3.6814,0;2.4595,-1.2098,0;4.6977,-3.2151,0;3.8893,-.7414,0;-.4327,-.2506,0;-.4337,1.2538,0;.0743,-4.1931,0;-3.4506,-.5977,0;-3.8797,-.1187,0;-4.7232,-2.7045,0;-4.0942,-2.5706,0;-4.6699,.1388,0;-5.2985,.0079,0;-5.9437,-1.9702,0;-5.5132,-2.4466,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-1.69,-1.7375,0;-2.0001,-2.6882,0;-1.0494,-2.9983,0;-.7393,-2.0476,0;-2.6407,-1.4274,0;-2.9508,-2.3781,0;
Duplicates	CHEMBL106616_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p0.sdf