CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197151 (2540003)

Formula C₂₆H₃₀F₂N₆O₂

MW 496.56

InChIKey MJPMEAXTPXHKOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.7876

PSA 90.88

MR 131.084

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.26117

PM7_Total_Energy_ev -6234.77727

PM7_Electronic_Energy_ev -53676.82457

PM7_Dipole_Debye 11.03905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 506.77

PM7_COSMO_Volue_cubic_ang 585.97

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 3.202721809021113

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

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

Canonical_SMILES CCCCCCOc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C

InChI 1/C26H30F2N6O2/c1-3-4-5-6-13-36-22-10-8-21(9-11-22)34-15-25(31-32-34)19(2)26(35,16-33-18-29-17-30-33)23-12-7-20(27)14-24(23)28/h7-12,14-15,17-19,35H,3-6,13,16H2,1-2H3

InChI_3D 1S/C26H30F2N6O2/c1-3-4-5-6-13-36-22-10-8-21(9-11-22)34-15-25(31-32-34)19(2)26(35,16-33-18-29-17-30-33)23-12-7-20(27)14-24(23)28/h7-12,14-15,17-19,35H,3-6,13,16H2,1-2H3/t19-,26+/m0/s1

AuxInfo 1/0/N:17,18,19,20,21,22,6,2,3,4,5,1,24,7,8,23,9,10,25,14,12,13,11,15,16,26,35,36,27,28,29,30,32,31,33,34/E:(8,9)(10,11)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;s17;s19;s20;s21;;s22;s16s18;s11s23s25;s9d10;d9;s16;d29;s8s12s30;s10s23s28;s26;s13s24;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s33;/rC:-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-.064,3.0922,0;1.671,3.0948,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;.8027,3.6012,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;-4.3996,7.5932,0;.5259,-2.3489,0;-3.5328,7.0946,0;-2.666,6.5959,0;-1.7992,6.0972,0;-.9324,5.5985,0;-1.46,-3.3765,0;-.0656,5.0999,0;-.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;-.0629,-3.1571,0;.8012,4.6012,0;-4.7066,.2425,0;-3.312,-2.9422,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-.4982,3.3402,0;2.1043,3.3442,0;-2.9301,.5474,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;-4.6489,7.1599,0;-4.1502,8.0266,0;-4.833,7.8426,0;.8203,-1.9448,0;.93,-2.6433,0;.2315,-2.753,0;-3.2834,7.528,0;-3.7821,6.6612,0;-2.4166,7.0293,0;-2.9153,6.1625,0;-1.5499,6.5306,0;-2.0485,5.6638,0;-.6831,6.0319,0;-1.1817,5.1652,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;.1837,5.5333,0;-.315,4.6665,0;-.6865,-1.4656,0;-.1159,-3.6543,0;

Duplicates CHEMBL5197151

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197151.sdf

Formula	C₂₆H₃₀F₂N₆O₂
MW	496.56
InChIKey	MJPMEAXTPXHKOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.7876
PSA	90.88
MR	131.084
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.26117
PM7_Total_Energy_ev	-6234.77727
PM7_Electronic_Energy_ev	-53676.82457
PM7_Dipole_Debye	11.03905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	506.77
PM7_COSMO_Volue_cubic_ang	585.97
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	3.202721809021113
OPENEYE_Name	(2~{R},3~{S})-2-(2,4-difluorophenyl)-3-[1-(4-hexoxyphenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(c3cn(nn3)c4ccc(cc4)OCCCCCC)C)O)F)F
Canonical_SMILES	CCCCCCOc1ccc(cc1)n1nnc(c1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
InChI	1/C26H30F2N6O2/c1-3-4-5-6-13-36-22-10-8-21(9-11-22)34-15-25(31-32-34)19(2)26(35,16-33-18-29-17-30-33)23-12-7-20(27)14-24(23)28/h7-12,14-15,17-19,35H,3-6,13,16H2,1-2H3
InChI_3D	1S/C26H30F2N6O2/c1-3-4-5-6-13-36-22-10-8-21(9-11-22)34-15-25(31-32-34)19(2)26(35,16-33-18-29-17-30-33)23-12-7-20(27)14-24(23)28/h7-12,14-15,17-19,35H,3-6,13,16H2,1-2H3/t19-,26+/m0/s1
AuxInfo	1/0/N:17,18,19,20,21,22,6,2,3,4,5,1,24,7,8,23,9,10,25,14,12,13,11,15,16,26,35,36,27,28,29,30,32,31,33,34/E:(8,9)(10,11)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;d8;;;s17;s19;s20;s21;;s22;s16s18;s11s23s25;s9d10;d9;s16;d29;s8s12s30;s10s23s28;s26;s13s24;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s33;/rC:-2.1763,-.5386,0;-.0625,2.087,0;1.6725,2.0896,0;-.064,3.0922,0;1.671,3.0948,0;-2.9845,.0503,0;-4.0103,-1.3491,0;;-3.3605,-5.1387,0;-1.7428,-5.1372,0;-2.2856,-1.5378,0;.8058,1.5908,0;.8027,3.6012,0;-3.901,-.3499,0;-3.2032,-1.9481,0;.3065,-.9518,0;-4.3996,7.5932,0;.5259,-2.3489,0;-3.5328,7.0946,0;-2.666,6.5959,0;-1.7992,6.0972,0;-.9324,5.5985,0;-1.46,-3.3765,0;-.0656,5.0999,0;-.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;-.0629,-3.1571,0;.8012,4.6012,0;-4.7066,.2425,0;-3.312,-2.9422,0;-1.7189,-.3365,0;-.4948,1.8357,0;2.1055,1.8397,0;-.4982,3.3402,0;2.1043,3.3442,0;-2.9301,.5474,0;-4.4686,-1.5492,0;-.4756,.1543,0;-3.8358,-5.2939,0;-1.2673,-5.2918,0;-4.6489,7.1599,0;-4.1502,8.0266,0;-4.833,7.8426,0;.8203,-1.9448,0;.93,-2.6433,0;.2315,-2.753,0;-3.2834,7.528,0;-3.7821,6.6612,0;-2.4166,7.0293,0;-2.9153,6.1625,0;-1.5499,6.5306,0;-2.0485,5.6638,0;-.6831,6.0319,0;-1.1817,5.1652,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;.1837,5.5333,0;-.315,4.6665,0;-.6865,-1.4656,0;-.1159,-3.6543,0;
Duplicates	CHEMBL5197151
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197151.sdf