CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106616_p7 (6993)

Formula C₂₁H₂₅FN₅OS

MW 414.52

InChIKey VSGGNWLHIXUIFA-AYLBHXJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.7425

PSA 82.57

MR 117.217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.8172

PM7_Total_Energy_ev -4777.85234

PM7_Electronic_Energy_ev -40882.17068

PM7_Dipole_Debye 17.65763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.271

PM7_LUMO_Energy_ev -3.839

PM7_COSMO_Area_square_ang 402.88

PM7_COSMO_Volue_cubic_ang 492.45

PM7_Electron_Affinity_ev 3.839

PM7_Ionization_Energy_ev 11.271

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -7.555

PM7_Electronigativity_ev 7.555

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 7.680035656620022

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

SMILES c1cc(ccc1c2c(n(cn2)CCC[NH+]3CCOCC3)c4ccnc(n4)SC)F

Canonical_SMILES CSc1nccc(n1)c1n(CCC[NH+]2CCOCC2)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/p+1/fC21H25FN5OS/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNN+OFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-5.2444,-.7405,0;-4.5978,-2.3505,0;-6.1772,-1.115,0;-5.5306,-2.7251,0;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;-4.4594,-1.3601,0;-6.325,-2.1092,0;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;-4.8715,-.4074,0;-5.508,-.3156,0;-4.4944,-2.8397,0;-4.0981,-2.3331,0;-6.2791,-.6255,0;-6.677,-1.1295,0;-5.9016,-3.0603,0;-5.2657,-3.1491,0;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;-4.2233,-.9193,0;

Duplicates CHEMBL106616_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p7.sdf

Formula	C₂₁H₂₅FN₅OS
MW	414.52
InChIKey	VSGGNWLHIXUIFA-AYLBHXJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.7425
PSA	82.57
MR	117.217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.8172
PM7_Total_Energy_ev	-4777.85234
PM7_Electronic_Energy_ev	-40882.17068
PM7_Dipole_Debye	17.65763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.271
PM7_LUMO_Energy_ev	-3.839
PM7_COSMO_Area_square_ang	402.88
PM7_COSMO_Volue_cubic_ang	492.45
PM7_Electron_Affinity_ev	3.839
PM7_Ionization_Energy_ev	11.271
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-7.555
PM7_Electronigativity_ev	7.555
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	7.680035656620022
OPENEYE_Name	4-[3-[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-1-yl]propyl]morpholin-4-ium
SMILES	c1cc(ccc1c2c(n(cn2)CCC[NH+]3CCOCC3)c4ccnc(n4)SC)F
Canonical_SMILES	CSc1nccc(n1)c1n(CCC[NH+]2CCOCC2)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/p+1/fC21H25FN5OS/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNN+OFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-5.2444,-.7405,0;-4.5978,-2.3505,0;-6.1772,-1.115,0;-5.5306,-2.7251,0;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;-4.4594,-1.3601,0;-6.325,-2.1092,0;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;-4.8715,-.4074,0;-5.508,-.3156,0;-4.4944,-2.8397,0;-4.0981,-2.3331,0;-6.2791,-.6255,0;-6.677,-1.1295,0;-5.9016,-3.0603,0;-5.2657,-3.1491,0;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;-4.2233,-.9193,0;
Duplicates	CHEMBL106616_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106616_p7.sdf