CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185093 (2526852)

Formula C₂₁H₂₀F₂N₆O₃S

MW 474.49

InChIKey UVCJLQCRXVMMEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.3128

PSA 124.17

MR 113.651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.63618

PM7_Total_Energy_ev -5957.20267

PM7_Electronic_Energy_ev -48534.11846

PM7_Dipole_Debye 8.8137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.053

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 431.9

PM7_COSMO_Volue_cubic_ang 517.51

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 10.053

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -5.881

PM7_Electronigativity_ev 5.881

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 4.1450336768935765

OPENEYE_Name (2~{R},3~{S})-2-(2,4-difluorophenyl)-3-[1-(4-methylsulfonylphenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

SMILES c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)S(=O)(=O)C)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)S(=O)(=O)C)C)(Cn1cncn1)O

InChI 1/C21H20F2N6O3S/c1-14(20-10-29(27-26-20)16-4-6-17(7-5-16)33(2,31)32)21(30,11-28-13-24-12-25-28)18-8-3-15(22)9-19(18)23/h3-10,12-14,30H,11H2,1-2H3

InChI_3D 1S/C21H20F2N6O3S/c1-14(20-10-29(27-26-20)16-4-6-17(7-5-16)33(2,31)32)21(30,11-28-13-24-12-25-28)18-8-3-15(22)9-19(18)23/h3-10,12-14,30H,11H2,1-2H3/t14-,21+/m0/s1

AuxInfo 1/0/N:17,18,4,2,3,5,6,1,7,8,19,9,10,20,13,12,15,11,14,16,21,31,32,22,23,24,25,27,26,30,28,29,33/E:(4,5)(6,7)(31,32)/CRV:33.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1;s2d3;s4d7;s7d11;s5d6;d8;;;;s16s17;s11s19s20;s9d10;d9;s16;d24;s8s12s25;s10s19s23;;;s21;s13;s14;s15s18d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s30;/rC:-2.1763,-.5386,0;1.6725,2.0896,0;-.0625,2.087,0;-2.9845,.0503,0;1.671,3.0948,0;-.064,3.0922,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.8027,3.6012,0;.3065,-.9518,0;.5259,-2.3489,0;.7996,5.6012,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-2.5501,-5.7272,0;-3.0535,-4.1854,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;1.8012,4.6027,0;-.1988,4.5997,0;-.0629,-3.1571,0;-4.7066,.2425,0;-3.312,-2.9422,0;.8012,4.6012,0;-1.7189,-.3365,0;2.1055,1.8397,0;-.4948,1.8357,0;-2.9301,.5474,0;2.1043,3.3442,0;-.4982,3.3402,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;.8203,-1.9448,0;.93,-2.6433,0;.2315,-2.753,0;1.2996,5.602,0;.2996,5.6004,0;.7989,6.1012,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-.6865,-1.4656,0;-.1159,-3.6543,0;

Duplicates CHEMBL5185093

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185093.sdf

Formula	C₂₁H₂₀F₂N₆O₃S
MW	474.49
InChIKey	UVCJLQCRXVMMEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.3128
PSA	124.17
MR	113.651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.63618
PM7_Total_Energy_ev	-5957.20267
PM7_Electronic_Energy_ev	-48534.11846
PM7_Dipole_Debye	8.8137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.053
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	431.9
PM7_COSMO_Volue_cubic_ang	517.51
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	10.053
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-5.881
PM7_Electronigativity_ev	5.881
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	4.1450336768935765
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-3-[1-(4-methylsulfonylphenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)S(=O)(=O)C)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](c1nnn(c1)c1ccc(cc1)S(=O)(=O)C)C)(Cn1cncn1)O
InChI	1/C21H20F2N6O3S/c1-14(20-10-29(27-26-20)16-4-6-17(7-5-16)33(2,31)32)21(30,11-28-13-24-12-25-28)18-8-3-15(22)9-19(18)23/h3-10,12-14,30H,11H2,1-2H3
InChI_3D	1S/C21H20F2N6O3S/c1-14(20-10-29(27-26-20)16-4-6-17(7-5-16)33(2,31)32)21(30,11-28-13-24-12-25-28)18-8-3-15(22)9-19(18)23/h3-10,12-14,30H,11H2,1-2H3/t14-,21+/m0/s1
AuxInfo	1/0/N:17,18,4,2,3,5,6,1,7,8,19,9,10,20,13,12,15,11,14,16,21,31,32,22,23,24,25,27,26,30,28,29,33/E:(4,5)(6,7)(31,32)/CRV:33.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1;s2d3;s4d7;s7d11;s5d6;d8;;;;s16s17;s11s19s20;s9d10;d9;s16;d24;s8s12s25;s10s19s23;;;s21;s13;s14;s15s18d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s30;/rC:-2.1763,-.5386,0;1.6725,2.0896,0;-.0625,2.087,0;-2.9845,.0503,0;1.671,3.0948,0;-.064,3.0922,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.8027,3.6012,0;.3065,-.9518,0;.5259,-2.3489,0;.7996,5.6012,0;-1.46,-3.3765,0;-.2823,-1.76,0;-.8712,-2.5683,0;-2.5501,-5.7272,0;-3.0535,-4.1854,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;1.8012,4.6027,0;-.1988,4.5997,0;-.0629,-3.1571,0;-4.7066,.2425,0;-3.312,-2.9422,0;.8012,4.6012,0;-1.7189,-.3365,0;2.1055,1.8397,0;-.4948,1.8357,0;-2.9301,.5474,0;2.1043,3.3442,0;-.4982,3.3402,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;.8203,-1.9448,0;.93,-2.6433,0;.2315,-2.753,0;1.2996,5.602,0;.2996,5.6004,0;.7989,6.1012,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-.6865,-1.4656,0;-.1159,-3.6543,0;
Duplicates	CHEMBL5185093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185093.sdf